1,3-bis[4-(carbamoylamino)cyclohexyl]urea

C15H28N6O3 — CID 163452854

IUPAC1,3-bis[4-(carbamoylamino)cyclohexyl]urea
SMILESNC(=O)NC1CCC(NC(=O)NC2CCC(NC(N)=O)CC2)CC1
InChIInChI=1S/C15H28N6O3/c16-13(22)18-9-1-5-11(6-2-9)20-15(24)21-12-7-3-10(4-8-12)19-14(17)23/h9-12H,1-8H2,(H3,16,18,22)(H3,17,19,23)(H2,20,21,24)
InChIKeyBHZQATBCSRKFAX-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.24
Rot. Bonds4

About 1,3-bis[4-(carbamoylamino)cyclohexyl]urea

1,3-bis[4-(carbamoylamino)cyclohexyl]urea (PubChem CID 163452854) has the molecular formula C15H28N6O3 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1,3-bis[4-(carbamoylamino)cyclohexyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(carbamoylamino)cyclohexyl]urea
PubChem CID163452854
Molecular FormulaC15H28N6O3
Molecular Weight340.43 g/mol
Exact Mass340.22
IUPAC Name1,3-bis[4-(carbamoylamino)cyclohexyl]urea
SMILESNC(=O)NC1CCC(NC(=O)NC2CCC(NC(N)=O)CC2)CC1
InChIInChI=1S/C15H28N6O3/c16-13(22)18-9-1-5-11(6-2-9)20-15(24)21-12-7-3-10(4-8-12)19-14(17)23/h9-12H,1-8H2,(H3,16,18,22)(H3,17,19,23)(H2,20,21,24)
InChIKeyBHZQATBCSRKFAX-UHFFFAOYSA-N
XLogP0.24
TPSA151.37 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorocyclohexyl)urea
CID 86732946
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate
CID 47585856
cyclobutylurea;ethane
CID 145319429
[4-(aminomethyl)cyclohexyl]urea
CID 130538291
1-(3-aminocyclobutyl)-3-cyclopropylurea
CID 62700809
cyclohexylurea;methanamine
CID 142108304
[4-(ethylamino)cyclohexyl]urea
CID 43653665
1-[2-(carbamoylamino)ethyl]-3-cyclopropylurea
CID 115635300
[4-(dimethylamino)cyclohexyl]urea
CID 59286114
spiro[5.5]undecan-3-ylurea
CID 91662332
acetaldehyde;ethane;[4-(methylamino)cyclohexyl]urea
CID 144985751
1-cyclobutyl-3-cyclohexylurea
CID 17217147

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(carbamoylamino)cyclohexyl]urea?
The IUPAC name of 1,3-bis[4-(carbamoylamino)cyclohexyl]urea (CID 163452854) is 1,3-bis[4-(carbamoylamino)cyclohexyl]urea.
What is the SMILES notation for 1,3-bis[4-(carbamoylamino)cyclohexyl]urea?
The canonical SMILES for 1,3-bis[4-(carbamoylamino)cyclohexyl]urea is NC(=O)NC1CCC(NC(=O)NC2CCC(NC(N)=O)CC2)CC1.
What is the InChIKey of 1,3-bis[4-(carbamoylamino)cyclohexyl]urea?
The InChIKey is BHZQATBCSRKFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O3/c16-13(22)18-9-1-5-11(6-2-9)20-15(24)21-12-7-3-10(4-8-12)19-14(17)23/h9-12H,1-8H2,(H3,16,18,22)(H3,17,19,23)(H2,20,21,24).
What are the key properties of 1,3-bis[4-(carbamoylamino)cyclohexyl]urea?
1,3-bis[4-(carbamoylamino)cyclohexyl]urea has a molecular weight of 340.43 g/mol, XLogP of 0.24, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(carbamoylamino)cyclohexyl]urea is sourced from PubChem (CID 163452854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).