1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea

C20H42N6O — CID 142295452

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
SMILESCCC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1CC
InChIInChI=1S/C20H42N6O/c1-4-15-8-9-17(13-16(15)5-2)24-20(27)26-19-23-14(3)12-18(25-19)22-11-7-6-10-21/h14-19,22-23,25H,4-13,21H2,1-3H3,(H2,24,26,27)
InChIKeySYZUAFNRHDHEKD-UHFFFAOYSA-N
MW382.60 g/mol
LogP1.80
Rot. Bonds9

About 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea (PubChem CID 142295452) has the molecular formula C20H42N6O and a molecular weight of 382.60 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
PubChem CID142295452
Molecular FormulaC20H42N6O
Molecular Weight382.60 g/mol
Exact Mass382.34
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
SMILESCCC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1CC
InChIInChI=1S/C20H42N6O/c1-4-15-8-9-17(13-16(15)5-2)24-20(27)26-19-23-14(3)12-18(25-19)22-11-7-6-10-21/h14-19,22-23,25H,4-13,21H2,1-3H3,(H2,24,26,27)
InChIKeySYZUAFNRHDHEKD-UHFFFAOYSA-N
XLogP1.80
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea (CID 142295452) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea is CCC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1CC.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea?
The InChIKey is SYZUAFNRHDHEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6O/c1-4-15-8-9-17(13-16(15)5-2)24-20(27)26-19-23-14(3)12-18(25-19)22-11-7-6-10-21/h14-19,22-23,25H,4-13,21H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea has a molecular weight of 382.60 g/mol, XLogP of 1.80, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea is sourced from PubChem (CID 142295452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).