N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid

C17H27ClN4O3 — CID 154913108

IUPACN-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid
SMILESCN1CCN(CCC(=O)Nc2ccc(N(C)C)c(Cl)c2)CC1.O=CO
InChIInChI=1S/C16H25ClN4O.CH2O2/c1-19(2)15-5-4-13(12-14(15)17)18-16(22)6-7-21-10-8-20(3)9-11-21;2-1-3/h4-5,12H,6-11H2,1-3H3,(H,18,22);1H,(H,2,3)
InChIKeyXMJJZRMSOBYEAH-UHFFFAOYSA-N
MW370.88 g/mol
LogP1.68
Rot. Bonds5

About N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid

N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid (PubChem CID 154913108) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid.

Molecular Properties

Compound NameN-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid
PubChem CID154913108
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC NameN-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid
SMILESCN1CCN(CCC(=O)Nc2ccc(N(C)C)c(Cl)c2)CC1.O=CO
InChIInChI=1S/C16H25ClN4O.CH2O2/c1-19(2)15-5-4-13(12-14(15)17)18-16(22)6-7-21-10-8-20(3)9-11-21;2-1-3/h4-5,12H,6-11H2,1-3H3,(H,18,22);1H,(H,2,3)
InChIKeyXMJJZRMSOBYEAH-UHFFFAOYSA-N
XLogP1.68
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[3-chloro-4-(dimethylamino)phenyl]pentanamide
CID 107909156
N-[3-chloro-4-(dimethylamino)phenyl]-N',N'-dipropylpentanediamide
CID 56540193
5-amino-N-[3-chloro-4-(dimethylamino)phenyl]hexanamide
CID 82852474
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079
N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 90485277
N-(3-amino-4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 29053524
N-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopentylsulfonylpropanamide
CID 51124450
3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
CID 58780828
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
CID 124755083

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid?
The IUPAC name of N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid (CID 154913108) is N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid.
What is the SMILES notation for N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid?
The canonical SMILES for N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid is CN1CCN(CCC(=O)Nc2ccc(N(C)C)c(Cl)c2)CC1.O=CO.
What is the InChIKey of N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid?
The InChIKey is XMJJZRMSOBYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O.CH2O2/c1-19(2)15-5-4-13(12-14(15)17)18-16(22)6-7-21-10-8-20(3)9-11-21;2-1-3/h4-5,12H,6-11H2,1-3H3,(H,18,22);1H,(H,2,3).
What are the key properties of N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid?
N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid has a molecular weight of 370.88 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;formic acid is sourced from PubChem (CID 154913108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).