1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea

C20H42N6O2 — CID 142295305

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1
InChIInChI=1S/C20H42N6O2/c1-14(2)28-17-9-7-16(8-10-17)23-20(27)25-19-22-15(3)13-18(24-19)21-11-6-12-26(4)5/h14-19,21-22,24H,6-13H2,1-5H3,(H2,23,25,27)
InChIKeyQHTZUQPMFAMHNB-UHFFFAOYSA-N
MW398.60 g/mol
LogP1.14
Rot. Bonds9

About 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea

1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea (PubChem CID 142295305) has the molecular formula C20H42N6O2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea
PubChem CID142295305
Molecular FormulaC20H42N6O2
Molecular Weight398.60 g/mol
Exact Mass398.34
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1
InChIInChI=1S/C20H42N6O2/c1-14(2)28-17-9-7-16(8-10-17)23-20(27)25-19-22-15(3)13-18(24-19)21-11-6-12-26(4)5/h14-19,21-22,24H,6-13H2,1-5H3,(H2,23,25,27)
InChIKeyQHTZUQPMFAMHNB-UHFFFAOYSA-N
XLogP1.14
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea (CID 142295305) is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea is CC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea?
The InChIKey is QHTZUQPMFAMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6O2/c1-14(2)28-17-9-7-16(8-10-17)23-20(27)25-19-22-15(3)13-18(24-19)21-11-6-12-26(4)5/h14-19,21-22,24H,6-13H2,1-5H3,(H2,23,25,27).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea?
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea has a molecular weight of 398.60 g/mol, XLogP of 1.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-(4-propan-2-yloxycyclohexyl)urea is sourced from PubChem (CID 142295305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).