N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide

C21H25ClN4O3 — CID 16887210

IUPACN'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-29-19-6-5-16(12-18(19)22)25-21(28)20(27)24-13-15-7-10-26(11-8-15)14-17-4-2-3-9-23-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyDKEBZXKKMROHMF-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.71
Rot. Bonds6

About N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887210) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887210
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-29-19-6-5-16(12-18(19)22)25-21(28)20(27)24-13-15-7-10-26(11-8-15)14-17-4-2-3-9-23-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyDKEBZXKKMROHMF-UHFFFAOYSA-N
XLogP2.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887200
N'-(4-acetamidophenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887250
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
N'-(3-chloro-4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886530
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470928
3,4,5-trimethoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896001
4-methoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895998
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
CID 47468190
N'-(2,4-dimethoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887109
N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896080
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887210) is N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide is COc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccccn3)CC2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is DKEBZXKKMROHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-29-19-6-5-16(12-18(19)22)25-21(28)20(27)24-13-15-7-10-26(11-8-15)14-17-4-2-3-9-23-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 416.91 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).