2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine

C21H39N5 — CID 155745082

IUPAC2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine
SMILESC=C/C(CCC1C=C(C)N(C)N1C)=C(\N=C/C)N(C)C(CN)CCCC
InChIInChI=1S/C21H39N5/c1-8-11-12-20(16-22)24(5)21(23-10-3)18(9-2)13-14-19-15-17(4)25(6)26(19)7/h9-10,15,19-20H,2,8,11-14,16,22H2,1,3-7H3/b21-18-,23-10-
InChIKeyFYUSUZYCHSNEOH-SDVSFILPSA-N
MW361.58 g/mol
LogP3.77
Rot. Bonds11

About 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine

2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine (PubChem CID 155745082) has the molecular formula C21H39N5 and a molecular weight of 361.58 g/mol. Its IUPAC name is 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine
PubChem CID155745082
Molecular FormulaC21H39N5
Molecular Weight361.58 g/mol
Exact Mass361.32
IUPAC Name2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine
SMILESC=C/C(CCC1C=C(C)N(C)N1C)=C(\N=C/C)N(C)C(CN)CCCC
InChIInChI=1S/C21H39N5/c1-8-11-12-20(16-22)24(5)21(23-10-3)18(9-2)13-14-19-15-17(4)25(6)26(19)7/h9-10,15,19-20H,2,8,11-14,16,22H2,1,3-7H3/b21-18-,23-10-
InChIKeyFYUSUZYCHSNEOH-SDVSFILPSA-N
XLogP3.77
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,3Z)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-ethenyl-N'-methyl-N'-[2-(methylamino)ethyl]-1-(methylideneamino)-N-propan-2-ylhexa-1,3-diene-1,6-diamine
CID 134525423
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine;ethane;molecular hydrogen
CID 143673684
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine
CID 143673685

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine?
The IUPAC name of 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine (CID 155745082) is 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine is C=C/C(CCC1C=C(C)N(C)N1C)=C(\N=C/C)N(C)C(CN)CCCC.
What is the InChIKey of 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine?
The InChIKey is FYUSUZYCHSNEOH-SDVSFILPSA-N. The full InChI is InChI=1S/C21H39N5/c1-8-11-12-20(16-22)24(5)21(23-10-3)18(9-2)13-14-19-15-17(4)25(6)26(19)7/h9-10,15,19-20H,2,8,11-14,16,22H2,1,3-7H3/b21-18-,23-10-.
What are the key properties of 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine?
2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine has a molecular weight of 361.58 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1Z)-1-[(Z)-ethylideneamino]-2-[2-(1,2,5-trimethyl-3H-pyrazol-3-yl)ethyl]buta-1,3-dienyl]-2-N-methylhexane-1,2-diamine is sourced from PubChem (CID 155745082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).