2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate

C20H26N4O3 — CID 156737103

IUPAC2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
SMILESC/C=C1/C(/N)=C(/N(N)CCOC=O)c2ccccc2CN(C(C)=O)/C1=C/C
InChIInChI=1S/C20H26N4O3/c1-4-16-18(5-2)23(14(3)26)12-15-8-6-7-9-17(15)20(19(16)21)24(22)10-11-27-13-25/h4-9,13H,10-12,21-22H2,1-3H3/b16-4+,18-5+,20-19-
InChIKeyNHTVNYNEGNVMBA-XVUZXPQRSA-N
MW370.45 g/mol
LogP1.87
Rot. Bonds5

About 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate

2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate (PubChem CID 156737103) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate.

Molecular Properties

Compound Name2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
PubChem CID156737103
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
SMILESC/C=C1/C(/N)=C(/N(N)CCOC=O)c2ccccc2CN(C(C)=O)/C1=C/C
InChIInChI=1S/C20H26N4O3/c1-4-16-18(5-2)23(14(3)26)12-15-8-6-7-9-17(15)20(19(16)21)24(22)10-11-27-13-25/h4-9,13H,10-12,21-22H2,1-3H3/b16-4+,18-5+,20-19-
InChIKeyNHTVNYNEGNVMBA-XVUZXPQRSA-N
XLogP1.87
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
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-[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
(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
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
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
2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde
CID 10446212

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate?
The IUPAC name of 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate (CID 156737103) is 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate.
What is the SMILES notation for 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate?
The canonical SMILES for 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate is C/C=C1/C(/N)=C(/N(N)CCOC=O)c2ccccc2CN(C(C)=O)/C1=C/C.
What is the InChIKey of 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate?
The InChIKey is NHTVNYNEGNVMBA-XVUZXPQRSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-16-18(5-2)23(14(3)26)12-15-8-6-7-9-17(15)20(19(16)21)24(22)10-11-27-13-25/h4-9,13H,10-12,21-22H2,1-3H3/b16-4+,18-5+,20-19-.
What are the key properties of 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate?
2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate has a molecular weight of 370.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate is sourced from PubChem (CID 156737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).