1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea

C21H26N6O2 — CID 176980919

IUPAC1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
SMILESCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CN(C)C(N)=O)c2ccccc21
InChIInChI=1S/C21H26N6O2/c1-3-27(24)20-16-10-6-7-11-17(16)26(18(28)13-25(2)21(23)29)12-14-8-4-5-9-15(14)19(20)22/h4-11H,3,12-13,22,24H2,1-2H3,(H2,23,29)/b20-19-
InChIKeyUBSMTPBJQVLMMS-VXPUYCOJSA-N
MW394.48 g/mol
LogP1.52
Rot. Bonds4

About 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea

1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea (PubChem CID 176980919) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
PubChem CID176980919
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
SMILESCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CN(C)C(N)=O)c2ccccc21
InChIInChI=1S/C21H26N6O2/c1-3-27(24)20-16-10-6-7-11-17(16)26(18(28)13-25(2)21(23)29)12-14-8-4-5-9-15(14)19(20)22/h4-11H,3,12-13,22,24H2,1-2H3,(H2,23,29)/b20-19-
InChIKeyUBSMTPBJQVLMMS-VXPUYCOJSA-N
XLogP1.52
TPSA121.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
CID 176693708
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
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
(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
CID 144960929
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea?
The IUPAC name of 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea (CID 176980919) is 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea.
What is the SMILES notation for 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea?
The canonical SMILES for 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea is CCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CN(C)C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea?
The InChIKey is UBSMTPBJQVLMMS-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-27(24)20-16-10-6-7-11-17(16)26(18(28)13-25(2)21(23)29)12-14-8-4-5-9-15(14)19(20)22/h4-11H,3,12-13,22,24H2,1-2H3,(H2,23,29)/b20-19-.
What are the key properties of 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea?
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea has a molecular weight of 394.48 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea is sourced from PubChem (CID 176980919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).