1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide

C23H27ClN2O2 — CID 55799431

IUPAC1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)C2(c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C23H27ClN2O2/c1-5-20(27)25-17-10-11-18(24)19(14-17)26-21(28)23(12-13-23)16-8-6-15(7-9-16)22(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeySRFLRUBTMROBQX-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.66
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide

1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide (PubChem CID 55799431) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide
PubChem CID55799431
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)C2(c3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C23H27ClN2O2/c1-5-20(27)25-17-10-11-18(24)19(14-17)26-21(28)23(12-13-23)16-8-6-15(7-9-16)22(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeySRFLRUBTMROBQX-UHFFFAOYSA-N
XLogP5.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
CID 63952872
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-[4-chloro-3-[(4-hydroxyphenyl)methylamino]phenyl]propanamide
CID 43679042
N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
CID 3357853
N-cyclopropyl-1-[4-(propanoylamino)phenyl]cyclopropane-1-carboxamide
CID 50821667
N-[2-chloro-5-(propanoylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852166
N-[2-chloro-5-(propanoylamino)phenyl]-2,2,3,3-tetrafluoropropanamide
CID 103733189
N-[4-chloro-3-(cyclopentylamino)phenyl]propanamide
CID 43679054
1-(4-bromophenyl)-N-[3-(propanoylamino)phenyl]cyclopentane-1-carboxamide
CID 28624202
N-[4-chloro-3-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79420664
N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide (CID 55799431) is 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)C2(c3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide?
The InChIKey is SRFLRUBTMROBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-5-20(27)25-17-10-11-18(24)19(14-17)26-21(28)23(12-13-23)16-8-6-15(7-9-16)22(2,3)4/h6-11,14H,5,12-13H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide?
1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide has a molecular weight of 398.93 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[2-chloro-5-(propanoylamino)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 55799431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).