1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide

C30H40N4O4 — CID 17201637

IUPAC1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)NC(C)CC)cc3)CC2)cc1
InChIInChI=1S/C30H40N4O4/c1-5-19(3)31-27(35)23-11-15-25(16-12-23)33-29(37)21-7-9-22(10-8-21)30(38)34-26-17-13-24(14-18-26)28(36)32-20(4)6-2/h11-22H,5-10H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyIVQLGRLBURQTOV-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.13
Rot. Bonds10

About 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide

1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide (PubChem CID 17201637) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
PubChem CID17201637
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)NC(C)CC)cc3)CC2)cc1
InChIInChI=1S/C30H40N4O4/c1-5-19(3)31-27(35)23-11-15-25(16-12-23)33-29(37)21-7-9-22(10-8-21)30(38)34-26-17-13-24(14-18-26)28(36)32-20(4)6-2/h11-22H,5-10H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyIVQLGRLBURQTOV-UHFFFAOYSA-N
XLogP5.13
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 120506326
N-[4-(butan-2-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 3242998
4-N-butan-2-yl-1-N-(4-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145490
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567
N-[(2S)-butan-2-yl]-3-(cyclohexanecarbonylamino)benzamide
CID 42427444
(1R,2S,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98378310
N-[4-(butan-2-ylcarbamoyl)phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153541
4-(cyclopropanecarbonylamino)-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38166430
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862
4-(cyclopropanecarbonylamino)-N-(4-propan-2-ylphenyl)benzamide
CID 26288890
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide (CID 17201637) is 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide is CCC(C)NC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)NC(C)CC)cc3)CC2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide?
The InChIKey is IVQLGRLBURQTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-5-19(3)31-27(35)23-11-15-25(16-12-23)33-29(37)21-7-9-22(10-8-21)30(38)34-26-17-13-24(14-18-26)28(36)32-20(4)6-2/h11-22H,5-10H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).
What are the key properties of 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 520.67 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 17201637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).