1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea

C40H62N6O2 — CID 70184924

IUPAC1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N(C[C@@H]2CCC[C@H](CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)C2)C2CCCCCC2)cc1
InChIInChI=1S/C40H62N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h20-27,31-32,37-38H,5-19,28-30H2,1-4H3,(H,41,47)(H,42,48)/t31-,32+
InChIKeyJWUWMWWQCWUIBQ-MEKGRNQZSA-N
MW658.98 g/mol
LogP9.44
Rot. Bonds10

About 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea

1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 70184924) has the molecular formula C40H62N6O2 and a molecular weight of 658.98 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID70184924
Molecular FormulaC40H62N6O2
Molecular Weight658.98 g/mol
Exact Mass658.49
IUPAC Name1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)N(C[C@@H]2CCC[C@H](CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)C2)C2CCCCCC2)cc1
InChIInChI=1S/C40H62N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h20-27,31-32,37-38H,5-19,28-30H2,1-4H3,(H,41,47)(H,42,48)/t31-,32+
InChIKeyJWUWMWWQCWUIBQ-MEKGRNQZSA-N
XLogP9.44
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.98
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70185113
1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea
CID 70184948
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
CID 3853475
1-benzyl-1-[[(1S,3S)-3-[[benzyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184942
3-[4-(dimethylamino)phenyl]-1-[[(1R,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
CID 70184761
3-[4-(dimethylamino)phenyl]-1-[[(1S,3S)-3-[[[4-(dimethylamino)phenyl]carbamoyl-hexylamino]methyl]cyclohexyl]methyl]-1-hexylurea
CID 70184922
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea
CID 18934994
1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113141075
N-cyclohexyl-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585513

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea (CID 70184924) is 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)N(C[C@@H]2CCC[C@H](CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)C2)C2CCCCCC2)cc1.
What is the InChIKey of 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is JWUWMWWQCWUIBQ-MEKGRNQZSA-N. The full InChI is InChI=1S/C40H62N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h20-27,31-32,37-38H,5-19,28-30H2,1-4H3,(H,41,47)(H,42,48)/t31-,32+.
What are the key properties of 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea?
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 658.98 g/mol, XLogP of 9.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 70184924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).