4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide

C22H29ClN4O2 — CID 10093394

IUPAC4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(C)CCN1Cc1ccccc1
InChIInChI=1S/C22H29ClN4O2/c1-3-29-21-12-20(24)19(23)11-18(21)22(28)25-13-17-15-26(2)9-10-27(17)14-16-7-5-4-6-8-16/h4-8,11-12,17H,3,9-10,13-15,24H2,1-2H3,(H,25,28)
InChIKeyQRBVEFYDKWCBSV-UHFFFAOYSA-N
MW416.95 g/mol
LogP2.87
Rot. Bonds7

About 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide

4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide (PubChem CID 10093394) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide
PubChem CID10093394
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(C)CCN1Cc1ccccc1
InChIInChI=1S/C22H29ClN4O2/c1-3-29-21-12-20(24)19(23)11-18(21)22(28)25-13-17-15-26(2)9-10-27(17)14-16-7-5-4-6-8-16/h4-8,11-12,17H,3,9-10,13-15,24H2,1-2H3,(H,25,28)
InChIKeyQRBVEFYDKWCBSV-UHFFFAOYSA-N
XLogP2.87
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-N-[[4-[(2-chlorophenyl)methyl]-5,5-dimethylmorpholin-2-yl]methyl]-2-ethoxybenzamide
CID 19848616
4-amino-N-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxybenzamide
CID 10407929
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-(3-phenylpropoxy)benzamide
CID 14881958
4-amino-2-(3-aminopropoxy)-N-[(4-benzylmorpholin-2-yl)methyl]-5-chlorobenzamide
CID 14881951
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide?
The IUPAC name of 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide (CID 10093394) is 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide.
What is the SMILES notation for 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide?
The canonical SMILES for 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide is CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(C)CCN1Cc1ccccc1.
What is the InChIKey of 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide?
The InChIKey is QRBVEFYDKWCBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-3-29-21-12-20(24)19(23)11-18(21)22(28)25-13-17-15-26(2)9-10-27(17)14-16-7-5-4-6-8-16/h4-8,11-12,17H,3,9-10,13-15,24H2,1-2H3,(H,25,28).
What are the key properties of 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide?
4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide has a molecular weight of 416.95 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide is sourced from PubChem (CID 10093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).