4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide

C24H31N5O2 — CID 178091009

IUPAC4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
SMILESCCCCNC(=O)CCC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21
InChIInChI=1S/C24H31N5O2/c1-3-4-15-27-21(30)13-14-22(31)29-16-17-9-5-6-10-18(17)24(28(2)26)23(25)19-11-7-8-12-20(19)29/h5-12H,3-4,13-16,25-26H2,1-2H3,(H,27,30)/b24-23-
InChIKeyZTTMCFUFYWCIFF-VHXPQNKSSA-N
MW421.55 g/mol
LogP2.82
Rot. Bonds7

About 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide

4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide (PubChem CID 178091009) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
PubChem CID178091009
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
SMILESCCCCNC(=O)CCC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21
InChIInChI=1S/C24H31N5O2/c1-3-4-15-27-21(30)13-14-22(31)29-16-17-9-5-6-10-18(17)24(28(2)26)23(25)19-11-7-8-12-20(19)29/h5-12H,3-4,13-16,25-26H2,1-2H3,(H,27,30)/b24-23-
InChIKeyZTTMCFUFYWCIFF-VHXPQNKSSA-N
XLogP2.82
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane
CID 178090976
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-propan-2-ylbutanamide
CID 177341841
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-heptyl-4-oxobutanamide;N-[(4-fluorophenyl)methyl]-2-(methylamino)acetamide;methoxymethane
CID 172597993
3-N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-[4-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-N,5-N-bis(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
CID 176755042
(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate
CID 145169383
N-[10-[amino-[(11Z)-12-amino-5-[4-(6-dihydroxyphosphinothioyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-methylbenzamide
CID 169146898
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide?
The IUPAC name of 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide (CID 178091009) is 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide.
What is the SMILES notation for 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide?
The canonical SMILES for 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide is CCCCNC(=O)CCC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21.
What is the InChIKey of 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide?
The InChIKey is ZTTMCFUFYWCIFF-VHXPQNKSSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-4-15-27-21(30)13-14-22(31)29-16-17-9-5-6-10-18(17)24(28(2)26)23(25)19-11-7-8-12-20(19)29/h5-12H,3-4,13-16,25-26H2,1-2H3,(H,27,30)/b24-23-.
What are the key properties of 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide?
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide has a molecular weight of 421.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide is sourced from PubChem (CID 178091009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).