N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

C20H31Cl2N3O2 — CID 119547071

IUPACN-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)CC(=O)NC1=CC(=C(C=C1)Cl)C(=O)N2CCC(CC2)CNC.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)12-18(25)23-15-5-6-17(21)16(11-15)19(26)24-9-7-14(8-10-24)13-22-4;/h5-6,11,14,22H,7-10,12-13H2,1-4H3,(H,23,25);1H
InChIKeyQLGBYPCLFVTFQR-UHFFFAOYSA-N
MW416.40 g/mol
LogP—
Rot. Bonds6

About N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119547071) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119547071
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.40 g/mol
Exact Mass415.18
IUPAC NameN-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)CC(=O)NC1=CC(=C(C=C1)Cl)C(=O)N2CCC(CC2)CNC.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)12-18(25)23-15-5-6-17(21)16(11-15)19(26)24-9-7-14(8-10-24)13-22-4;/h5-6,11,14,22H,7-10,12-13H2,1-4H3,(H,23,25);1H
InChIKeyQLGBYPCLFVTFQR-UHFFFAOYSA-N
XLogP—
TPSA61.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity484

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119547071) is N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)CC(=O)NC1=CC(=C(C=C1)Cl)C(=O)N2CCC(CC2)CNC.Cl.
What is the InChIKey of N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is QLGBYPCLFVTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)12-18(25)23-15-5-6-17(21)16(11-15)19(26)24-9-7-14(8-10-24)13-22-4;/h5-6,11,14,22H,7-10,12-13H2,1-4H3,(H,23,25);1H.
What are the key properties of N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 416.40 g/mol, XLogP of not available, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119547071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).