1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea

C12H29N7O2 — CID 174894318

IUPAC1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea
SMILESNCCC(CCCCN(N)C(N)=O)CCCN(N)C(N)=O
InChIInChI=1S/C12H29N7O2/c13-7-6-10(5-3-9-19(17)12(15)21)4-1-2-8-18(16)11(14)20/h10H,1-9,13,16-17H2,(H2,14,20)(H2,15,21)
InChIKeyWYHRPXBGLRXNDR-UHFFFAOYSA-N
MW303.41 g/mol
LogP-0.59
Rot. Bonds11

About 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea

1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea (PubChem CID 174894318) has the molecular formula C12H29N7O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea.

Molecular Properties

Compound Name1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea
PubChem CID174894318
Molecular FormulaC12H29N7O2
Molecular Weight303.41 g/mol
Exact Mass303.24
IUPAC Name1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea
SMILESNCCC(CCCCN(N)C(N)=O)CCCN(N)C(N)=O
InChIInChI=1S/C12H29N7O2/c13-7-6-10(5-3-9-19(17)12(15)21)4-1-2-8-18(16)11(14)20/h10H,1-9,13,16-17H2,(H2,14,20)(H2,15,21)
InChIKeyWYHRPXBGLRXNDR-UHFFFAOYSA-N
XLogP-0.59
TPSA170.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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

1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
CID 174875426
1-amino-1-[10-[amino(carbamoyl)amino]-5-hydroxydecyl]urea
CID 174619807
1-amino-1-[5-[amino(carbamoyl)amino]pentyl]urea;dihydrochloride
CID 174463274
5-[amino(carbamoyl)amino]-2-[[amino(carbamoyl)amino]methyl]pentanoic acid;dihydrochloride
CID 174417262
1-amino-1-[3-[3-[amino(carbamoyl)amino]propylamino]propyl]urea
CID 174815065
1-amino-1-[5-[amino(carbamoyl)amino]-3-oxopentyl]urea
CID 174870360
1-amino-1-(4-phenylbutyl)urea
CID 170908979
3-octadecyldocosan-1-amine
CID 175605892
6-N-(8-amino-2-methyloctan-2-yl)-1-N-(7-methyloctyl)hexanedihydrazide
CID 143623930
2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid
CID 174452815
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
N'-[3-(diethylamino)propyl]-N',3-diethylhexane-1,6-diamine
CID 102994441

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea?
The IUPAC name of 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea (CID 174894318) is 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea.
What is the SMILES notation for 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea?
The canonical SMILES for 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea is NCCC(CCCCN(N)C(N)=O)CCCN(N)C(N)=O.
What is the InChIKey of 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea?
The InChIKey is WYHRPXBGLRXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N7O2/c13-7-6-10(5-3-9-19(17)12(15)21)4-1-2-8-18(16)11(14)20/h10H,1-9,13,16-17H2,(H2,14,20)(H2,15,21).
What are the key properties of 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea?
1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea has a molecular weight of 303.41 g/mol, XLogP of -0.59, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea is sourced from PubChem (CID 174894318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).