1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea

C17H35N5O2 — CID 140900438

IUPAC1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCCCCNC1CC(C)NC(NC(=O)NC2CCC(OC)CC2)N1
InChIInChI=1S/C17H35N5O2/c1-4-5-10-18-15-11-12(2)19-16(21-15)22-17(23)20-13-6-8-14(24-3)9-7-13/h12-16,18-19,21H,4-11H2,1-3H3,(H2,20,22,23)
InChIKeyKTABKXZEBAZIHA-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.21
Rot. Bonds7

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

1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (PubChem CID 140900438) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
PubChem CID140900438
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Name1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCCCCNC1CC(C)NC(NC(=O)NC2CCC(OC)CC2)N1
InChIInChI=1S/C17H35N5O2/c1-4-5-10-18-15-11-12(2)19-16(21-15)22-17(23)20-13-6-8-14(24-3)9-7-13/h12-16,18-19,21H,4-11H2,1-3H3,(H2,20,22,23)
InChIKeyKTABKXZEBAZIHA-UHFFFAOYSA-N
XLogP1.21
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900407
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900481
3-[[6-Methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
CID 140900491
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900494
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900532
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900567
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
1-[4-Methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900622
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900632
N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid
CID 140900639
N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900641
1-[4-[3-(Methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295290

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (CID 140900438) is 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea is CCCCNC1CC(C)NC(NC(=O)NC2CCC(OC)CC2)N1.
What is the InChIKey of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The InChIKey is KTABKXZEBAZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-4-5-10-18-15-11-12(2)19-16(21-15)22-17(23)20-13-6-8-14(24-3)9-7-13/h12-16,18-19,21H,4-11H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea has a molecular weight of 341.50 g/mol, XLogP of 1.21, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea is sourced from PubChem (CID 140900438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).