N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide

C22H28ClN3O — CID 50881614

IUPACN-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cc(NC3CCCCC3)c(N)cc2Cl)cc1
InChIInChI=1S/C22H28ClN3O/c1-14(2)15-8-10-16(11-9-15)22(27)26-20-13-21(19(24)12-18(20)23)25-17-6-4-3-5-7-17/h8-14,17,25H,3-7,24H2,1-2H3,(H,26,27)
InChIKeyYCHDGKXSJFVMPV-UHFFFAOYSA-N
MW385.94 g/mol
LogP6.04
Rot. Bonds5

About N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide

N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide (PubChem CID 50881614) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide
PubChem CID50881614
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cc(NC3CCCCC3)c(N)cc2Cl)cc1
InChIInChI=1S/C22H28ClN3O/c1-14(2)15-8-10-16(11-9-15)22(27)26-20-13-21(19(24)12-18(20)23)25-17-6-4-3-5-7-17/h8-14,17,25H,3-7,24H2,1-2H3,(H,26,27)
InChIKeyYCHDGKXSJFVMPV-UHFFFAOYSA-N
XLogP6.04
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-methoxybenzamide
CID 50881773
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
N-(4-amino-2,5-dimethylphenyl)-4-propan-2-ylbenzamide
CID 103144350
[4-amino-3-(cyclohexylamino)phenyl]-(4-chlorophenyl)methanone
CID 59778728
2-(cycloheptylamino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109263206
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
N-(5-amino-2-fluorophenyl)-4-propan-2-ylbenzamide
CID 18072371
N-(5-amino-2,4-difluorophenyl)-4-propan-2-ylbenzamide
CID 43549828
N-cyclohexyl-2,5-di(propan-2-yl)aniline
CID 170213032
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 17102264
1-N-cyclopentyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109044538

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide (CID 50881614) is N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2cc(NC3CCCCC3)c(N)cc2Cl)cc1.
What is the InChIKey of N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide?
The InChIKey is YCHDGKXSJFVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-14(2)15-8-10-16(11-9-15)22(27)26-20-13-21(19(24)12-18(20)23)25-17-6-4-3-5-7-17/h8-14,17,25H,3-7,24H2,1-2H3,(H,26,27).
What are the key properties of N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide?
N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide has a molecular weight of 385.94 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 50881614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).