1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine

C26H38ClN5O2 — CID 145279445

IUPAC1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine
SMILESC=O.NCCCCCN.[H]/N=C(\C)N1C[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C20H22ClN3O.C5H14N2.CH2O/c1-4-16-12-24(13(2)22)19-10-9-17(25-3)11-18(19)20(23-16)14-5-7-15(21)8-6-14;6-4-2-1-3-5-7;1-2/h5-11,16,22H,4,12H2,1-3H3;1-7H2;1H2/b22-13+;;/t16-;;/m0../s1
InChIKeySWVGCLLHLOQTMX-BWHVVSAKSA-N
MW488.08 g/mol
LogP4.67
Rot. Bonds7

About 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine

1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine (PubChem CID 145279445) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine.

Molecular Properties

Compound Name1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine
PubChem CID145279445
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine
SMILESC=O.NCCCCCN.[H]/N=C(\C)N1C[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C20H22ClN3O.C5H14N2.CH2O/c1-4-16-12-24(13(2)22)19-10-9-17(25-3)11-18(19)20(23-16)14-5-7-15(21)8-6-14;6-4-2-1-3-5-7;1-2/h5-11,16,22H,4,12H2,1-3H3;1-7H2;1H2/b22-13+;;/t16-;;/m0../s1
InChIKeySWVGCLLHLOQTMX-BWHVVSAKSA-N
XLogP4.67
TPSA117.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291587
N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enamide
CID 162526538
(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide
CID 162526539
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
CID 90365162
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
N-(4-acetamidobutyl)-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 78051359
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
methyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
CID 67192508
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
CID 144853175

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine?
The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine (CID 145279445) is 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine.
What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine?
The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine is C=O.NCCCCCN.[H]/N=C(\C)N1C[C@H](CC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.
What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine?
The InChIKey is SWVGCLLHLOQTMX-BWHVVSAKSA-N. The full InChI is InChI=1S/C20H22ClN3O.C5H14N2.CH2O/c1-4-16-12-24(13(2)22)19-10-9-17(25-3)11-18(19)20(23-16)14-5-7-15(21)8-6-14;6-4-2-1-3-5-7;1-2/h5-11,16,22H,4,12H2,1-3H3;1-7H2;1H2/b22-13+;;/t16-;;/m0../s1.
What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine?
1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine has a molecular weight of 488.08 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-chlorophenyl)-3-ethyl-7-methoxy-2,3-dihydro-1,4-benzodiazepin-1-yl]ethanimine;formaldehyde;pentane-1,5-diamine is sourced from PubChem (CID 145279445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).