4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide

C21H29ClN4O3 — CID 68592484

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
InChIInChI=1S/C21H29ClN4O3/c1-28-19-13-17(23)16(22)12-15(19)21(27)24-18-6-11-26(14-20(18)29-2)10-5-9-25-7-3-4-8-25/h3-4,7-8,12-13,18,20H,5-6,9-11,14,23H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyOBSQRQKRXUFJSA-AZUAARDMSA-N
MW420.94 g/mol
LogP2.64
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide (PubChem CID 68592484) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide
PubChem CID68592484
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC
InChIInChI=1S/C21H29ClN4O3/c1-28-19-13-17(23)16(22)12-15(19)21(27)24-18-6-11-26(14-20(18)29-2)10-5-9-25-7-3-4-8-25/h3-4,7-8,12-13,18,20H,5-6,9-11,14,23H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyOBSQRQKRXUFJSA-AZUAARDMSA-N
XLogP2.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[1-[8-[2-(1H-indol-3-yl)ethyl-methylamino]octyl]piperidin-4-yl]-2-methoxybenzamide
CID 44248186
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 44432350
4-{2-[5-Chloro-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-N-(pyridin-4-ylmethyl)-benzamide
CID 44432353
5-chloro-2-methoxy-N-pyridin-4-ylbenzamide
CID 868972
4-amino-5-chloro-2-methoxy-N-[[1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]benzamide
CID 53472864
4-amino-5-chloro-N-[[1-(3-indol-1-ylpropyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54575167
4-amino-5-chloro-N-[[1-(5-indol-1-ylpentyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54575169
4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide
CID 54575170
4-amino-5-chloro-2-methoxy-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 54575224
4-amino-5-chloro-2-methoxy-N-[[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]methyl]benzamide
CID 54575225
4-amino-5-chloro-N-[[2-(1H-indol-3-ylmethyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 122198583

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide (CID 68592484) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide?
The InChIKey is OBSQRQKRXUFJSA-AZUAARDMSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-28-19-13-17(23)16(22)12-15(19)21(27)24-18-6-11-26(14-20(18)29-2)10-5-9-25-7-3-4-8-25/h3-4,7-8,12-13,18,20H,5-6,9-11,14,23H2,1-2H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide has a molecular weight of 420.94 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 68592484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).