N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide

C22H29ClN4O — CID 50881655

IUPACN-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(Cl)cc2N)CC1
InChIInChI=1S/C22H29ClN4O/c1-22(2,3)16-7-5-15(6-8-16)21(28)25-19-14-20(18(24)13-17(19)23)27-11-9-26(4)10-12-27/h5-8,13-14H,9-12,24H2,1-4H3,(H,25,28)
InChIKeyLDDYKQADRCKEFN-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.22
Rot. Bonds3

About N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide

N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide (PubChem CID 50881655) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide
PubChem CID50881655
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC NameN-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(Cl)cc2N)CC1
InChIInChI=1S/C22H29ClN4O/c1-22(2,3)16-7-5-15(6-8-16)21(28)25-19-14-20(18(24)13-17(19)23)27-11-9-26(4)10-12-27/h5-8,13-14H,9-12,24H2,1-4H3,(H,25,28)
InChIKeyLDDYKQADRCKEFN-UHFFFAOYSA-N
XLogP4.22
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-chloro-5-morpholin-4-ylphenyl)-4-tert-butylbenzamide
CID 50881563
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780
N-[4-amino-2-chloro-5-(2-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
CID 50881555
N-(4-amino-2-chloro-5-morpholin-4-ylphenyl)-4-chlorobenzamide
CID 50881482
N-(4-amino-2-chloro-5-piperidin-1-ylphenyl)-4-bromobenzamide
CID 50881412
N-[4-amino-2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 50881129
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
N-(4-amino-2-chloro-5-piperidin-1-ylphenyl)-3-methylbenzamide
CID 50881210
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
N-(2-amino-5-chloro-4-methylphenyl)-4-tert-butylbenzamide
CID 91687297
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide (CID 50881655) is N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide is CN1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(Cl)cc2N)CC1.
What is the InChIKey of N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide?
The InChIKey is LDDYKQADRCKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-22(2,3)16-7-5-15(6-8-16)21(28)25-19-14-20(18(24)13-17(19)23)27-11-9-26(4)10-12-27/h5-8,13-14H,9-12,24H2,1-4H3,(H,25,28).
What are the key properties of N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide?
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide has a molecular weight of 400.95 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 50881655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).