4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C20H28ClN5O3 — CID 127027397

IUPAC4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC
InChIInChI=1S/C20H28ClN5O3/c1-28-18-11-16(22)15(21)10-14(18)20(27)24-17-4-8-25(12-19(17)29-2)6-3-7-26-9-5-23-13-26/h5,9-11,13,17,19H,3-4,6-8,12,22H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyWAKRHHOAPNHFPH-PKOBYXMFSA-N
MW421.93 g/mol
LogP2.04
Rot. Bonds8

About 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 127027397) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
PubChem CID127027397
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC
InChIInChI=1S/C20H28ClN5O3/c1-28-18-11-16(22)15(21)10-14(18)20(27)24-17-4-8-25(12-19(17)29-2)6-3-7-26-9-5-23-13-26/h5,9-11,13,17,19H,3-4,6-8,12,22H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyWAKRHHOAPNHFPH-PKOBYXMFSA-N
XLogP2.04
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Da-6886
CID 54575171
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl ester
CID 9800656
5-chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamide
CID 3494964
[5-Chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539106
[5-Chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539246
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide
CID 68592484
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide
CID 68593479
4-amino-5-chloro-2-methoxy-N-[[1-[3-(2-methylimidazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
CID 54575168
4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide
CID 54575170
4-amino-5-chloro-N-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54575226
N-((1-(3-(1,2,4-triazol-1-yl)propyl)piperidin-4-yl)methyl)-4-amino-5-chloro-2-methoxybenzamide
CID 66780300
2-(4-Pyrazin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10524522

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 127027397) is 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The InChIKey is WAKRHHOAPNHFPH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H28ClN5O3/c1-28-18-11-16(22)15(21)10-14(18)20(27)24-17-4-8-25(12-19(17)29-2)6-3-7-26-9-5-23-13-26/h5,9-11,13,17,19H,3-4,6-8,12,22H2,1-2H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 421.93 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 127027397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).