(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide

C23H34ClF2N5 — CID 155687913

IUPAC(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide
SMILESC=CC/C(NCCl)=C(CNCCCCCN)/C(N=C)=N/Cc1cccc(C(C)F)c1F
InChIInChI=1S/C23H34ClF2N5/c1-4-9-21(31-16-24)20(15-29-13-7-5-6-12-27)23(28-3)30-14-18-10-8-11-19(17(2)25)22(18)26/h4,8,10-11,17,29,31H,1,3,5-7,9,12-16,27H2,2H3/b21-20-,30-23-
InChIKeyIRBZWUKDJVSHMQ-PEKBSKDJSA-N
MW454.01 g/mol
LogP4.79
Rot. Bonds15

About (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide

(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide (PubChem CID 155687913) has the molecular formula C23H34ClF2N5 and a molecular weight of 454.01 g/mol. Its IUPAC name is (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide.

Molecular Properties

Compound Name(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide
PubChem CID155687913
Molecular FormulaC23H34ClF2N5
Molecular Weight454.01 g/mol
Exact Mass453.25
IUPAC Name(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide
SMILESC=CC/C(NCCl)=C(CNCCCCCN)/C(N=C)=N/Cc1cccc(C(C)F)c1F
InChIInChI=1S/C23H34ClF2N5/c1-4-9-21(31-16-24)20(15-29-13-7-5-6-12-27)23(28-3)30-14-18-10-8-11-19(17(2)25)22(18)26/h4,8,10-11,17,29,31H,1,3,5-7,9,12-16,27H2,2H3/b21-20-,30-23-
InChIKeyIRBZWUKDJVSHMQ-PEKBSKDJSA-N
XLogP4.79
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide
CID 134479919
2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide
CID 142126871
(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine
CID 142901972
(5E,6E)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methylpyrimidin-4-amine
CID 156726457
(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane
CID 168949091
CID 168949106
CID 168949106
(3E,5E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-4-bromo-N-[(E)-3-methylpent-2-en-2-yl]-2-propan-2-ylidenenona-3,5-dienimidamide
CID 168949116
(21R)-2,2,26-trifluoro-21-methyl-7,14,20-triazatetracyclo[20.3.1.15,7.115,18]octacosa-1(25),16,18(27),19,22(26),23-hexaene-19,27-diamine
CID 169254300
(3E,9E)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-14-fluoro-10-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
CID 169626318
(2E,3E)-2-[[4,4-difluorobutyl(fluoro)amino]methylidene]-N'-ethyl-N-[1-[2-fluoro-3-(2-fluoroethyl)phenyl]ethyl]-3-(methylideneamino)hexa-3,5-dienimidamide
CID 169626881
(3Z)-4-[2-[3-[1-(ethylamino)ethenyl]-4-fluoro-2-(2-methylpropyl)phenyl]ethyl]-3-[1-(methylideneamino)ethylidene]pyrazin-2-amine
CID 169666192
(2E)-2-(1-aminoethylidene)-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N'-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboximidamide
CID 169897363

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide?
The IUPAC name of (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide (CID 155687913) is (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide.
What is the SMILES notation for (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide?
The canonical SMILES for (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide is C=CC/C(NCCl)=C(CNCCCCCN)/C(N=C)=N/Cc1cccc(C(C)F)c1F.
What is the InChIKey of (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide?
The InChIKey is IRBZWUKDJVSHMQ-PEKBSKDJSA-N. The full InChI is InChI=1S/C23H34ClF2N5/c1-4-9-21(31-16-24)20(15-29-13-7-5-6-12-27)23(28-3)30-14-18-10-8-11-19(17(2)25)22(18)26/h4,8,10-11,17,29,31H,1,3,5-7,9,12-16,27H2,2H3/b21-20-,30-23-.
What are the key properties of (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide?
(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide has a molecular weight of 454.01 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide is sourced from PubChem (CID 155687913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).