1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine

C17H39N7O2 — CID 174868456

IUPAC1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine
SMILESCC(CCCN(N)C(N)=O)CN(N)C(N)=O.CC1CC(N)CC(C)(C)C1
InChIInChI=1S/C9H19N.C8H20N6O2/c1-7-4-8(10)6-9(2,3)5-7;1-6(5-14(12)8(10)16)3-2-4-13(11)7(9)15/h7-8H,4-6,10H2,1-3H3;6H,2-5,11-12H2,1H3,(H2,9,15)(H2,10,16)
InChIKeyFMXFACUBQOWOFA-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.07
Rot. Bonds6

About 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine

1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine (PubChem CID 174868456) has the molecular formula C17H39N7O2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine
PubChem CID174868456
Molecular FormulaC17H39N7O2
Molecular Weight373.55 g/mol
Exact Mass373.32
IUPAC Name1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine
SMILESCC(CCCN(N)C(N)=O)CN(N)C(N)=O.CC1CC(N)CC(C)(C)C1
InChIInChI=1S/C9H19N.C8H20N6O2/c1-7-4-8(10)6-9(2,3)5-7;1-6(5-14(12)8(10)16)3-2-4-13(11)7(9)15/h7-8H,4-6,10H2,1-3H3;6H,2-5,11-12H2,1H3,(H2,9,15)(H2,10,16)
InChIKeyFMXFACUBQOWOFA-UHFFFAOYSA-N
XLogP1.07
TPSA170.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine (CID 174868456) is 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine is CC(CCCN(N)C(N)=O)CN(N)C(N)=O.CC1CC(N)CC(C)(C)C1.
What is the InChIKey of 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine?
The InChIKey is FMXFACUBQOWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C8H20N6O2/c1-7-4-8(10)6-9(2,3)5-7;1-6(5-14(12)8(10)16)3-2-4-13(11)7(9)15/h7-8H,4-6,10H2,1-3H3;6H,2-5,11-12H2,1H3,(H2,9,15)(H2,10,16).
What are the key properties of 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine?
1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine has a molecular weight of 373.55 g/mol, XLogP of 1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[5-[amino(carbamoyl)amino]-2-methylpentyl]urea;3,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 174868456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).