ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate

C11H27N5O2 — CID 165117108

IUPACethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate
SMILESCC.COC(=O)NCCN/C=C(\N)CNCCN
InChIInChI=1S/C9H21N5O2.C2H6/c1-16-9(15)14-5-4-13-7-8(11)6-12-3-2-10;1-2/h7,12-13H,2-6,10-11H2,1H3,(H,14,15);1-2H3/b8-7-;
InChIKeyWTECQBFGMXIOQL-CFYXSCKTSA-N
MW261.37 g/mol
LogP-0.69
Rot. Bonds8

About ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate

ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate (PubChem CID 165117108) has the molecular formula C11H27N5O2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate
PubChem CID165117108
Molecular FormulaC11H27N5O2
Molecular Weight261.37 g/mol
Exact Mass261.22
IUPAC Nameethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate
SMILESCC.COC(=O)NCCN/C=C(\N)CNCCN
InChIInChI=1S/C9H21N5O2.C2H6/c1-16-9(15)14-5-4-13-7-8(11)6-12-3-2-10;1-2/h7,12-13H,2-6,10-11H2,1H3,(H,14,15);1-2H3/b8-7-;
InChIKeyWTECQBFGMXIOQL-CFYXSCKTSA-N
XLogP-0.69
TPSA114.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 160898455
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CID 2255932
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CID 22364296
6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal
CID 177012831
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
ethyl N-(5-oxopentyl)carbamate
CID 58601506
methyl N-(2-fluoroethyl)carbamate
CID 14512865
N,N'-bis[2-(2-aminoethylamino)ethyl]propanediamide
CID 100925313
N,N'-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]propanediamide
CID 59846980
2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]acetamide
CID 57107156
2-[2-(2-aminoethylamino)ethylamino]ethylurea
CID 175595434

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate (CID 165117108) is ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate is CC.COC(=O)NCCN/C=C(\N)CNCCN.
What is the InChIKey of ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate?
The InChIKey is WTECQBFGMXIOQL-CFYXSCKTSA-N. The full InChI is InChI=1S/C9H21N5O2.C2H6/c1-16-9(15)14-5-4-13-7-8(11)6-12-3-2-10;1-2/h7,12-13H,2-6,10-11H2,1H3,(H,14,15);1-2H3/b8-7-;.
What are the key properties of ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate?
ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate has a molecular weight of 261.37 g/mol, XLogP of -0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 165117108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).