1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea

C31H56N8O2 — CID 176742000

IUPAC1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea
SMILESCC1CN=C(C2CCC(NC(=O)NCCCCCCCCCNC(=O)NC3CCC(C4=NCC(C)N4)CC3)CC2)N1
InChIInChI=1S/C31H56N8O2/c1-22-20-34-28(36-22)24-10-14-26(15-11-24)38-30(40)32-18-8-6-4-3-5-7-9-19-33-31(41)39-27-16-12-25(13-17-27)29-35-21-23(2)37-29/h22-27H,3-21H2,1-2H3,(H,34,36)(H,35,37)(H2,32,38,40)(H2,33,39,41)
InChIKeyYDWAMVHHWFUYMK-UHFFFAOYSA-N
MW572.84 g/mol
LogP4.21
Rot. Bonds14

About 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea

1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea (PubChem CID 176742000) has the molecular formula C31H56N8O2 and a molecular weight of 572.84 g/mol. Its IUPAC name is 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea
PubChem CID176742000
Molecular FormulaC31H56N8O2
Molecular Weight572.84 g/mol
Exact Mass572.45
IUPAC Name1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea
SMILESCC1CN=C(C2CCC(NC(=O)NCCCCCCCCCNC(=O)NC3CCC(C4=NCC(C)N4)CC3)CC2)N1
InChIInChI=1S/C31H56N8O2/c1-22-20-34-28(36-22)24-10-14-26(15-11-24)38-30(40)32-18-8-6-4-3-5-7-9-19-33-31(41)39-27-16-12-25(13-17-27)29-35-21-23(2)37-29/h22-27H,3-21H2,1-2H3,(H,34,36)(H,35,37)(H2,32,38,40)(H2,33,39,41)
InChIKeyYDWAMVHHWFUYMK-UHFFFAOYSA-N
XLogP4.21
TPSA131.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 54.21
H-Bond Donors ≤ 56
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-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea?
The IUPAC name of 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea (CID 176742000) is 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea?
The canonical SMILES for 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea is CC1CN=C(C2CCC(NC(=O)NCCCCCCCCCNC(=O)NC3CCC(C4=NCC(C)N4)CC3)CC2)N1.
What is the InChIKey of 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea?
The InChIKey is YDWAMVHHWFUYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N8O2/c1-22-20-34-28(36-22)24-10-14-26(15-11-24)38-30(40)32-18-8-6-4-3-5-7-9-19-33-31(41)39-27-16-12-25(13-17-27)29-35-21-23(2)37-29/h22-27H,3-21H2,1-2H3,(H,34,36)(H,35,37)(H2,32,38,40)(H2,33,39,41).
What are the key properties of 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea?
1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea has a molecular weight of 572.84 g/mol, XLogP of 4.21, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-3-[9-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]carbamoylamino]nonyl]urea is sourced from PubChem (CID 176742000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).