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

C18H26ClN7O3 — CID 127027374

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ncnn2)C[C@H]1OC
InChIInChI=1S/C18H26ClN7O3/c1-28-16-9-14(20)13(19)8-12(16)18(27)23-15-4-7-25(10-17(15)29-2)5-3-6-26-22-11-21-24-26/h8-9,11,15,17H,3-7,10,20H2,1-2H3,(H,23,27)/t15-,17+/m0/s1
InChIKeyCFJLKEXJKXGEFM-DOTOQJQBSA-N
MW423.91 g/mol
LogP0.83
Rot. Bonds8

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

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide (PubChem CID 127027374) has the molecular formula C18H26ClN7O3 and a molecular weight of 423.91 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide
PubChem CID127027374
Molecular FormulaC18H26ClN7O3
Molecular Weight423.91 g/mol
Exact Mass423.18
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ncnn2)C[C@H]1OC
InChIInChI=1S/C18H26ClN7O3/c1-28-16-9-14(20)13(19)8-12(16)18(27)23-15-4-7-25(10-17(15)29-2)5-3-6-26-22-11-21-24-26/h8-9,11,15,17H,3-7,10,20H2,1-2H3,(H,23,27)/t15-,17+/m0/s1
InChIKeyCFJLKEXJKXGEFM-DOTOQJQBSA-N
XLogP0.83
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide (CID 127027374) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ncnn2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide?
The InChIKey is CFJLKEXJKXGEFM-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26ClN7O3/c1-28-16-9-14(20)13(19)8-12(16)18(27)23-15-4-7-25(10-17(15)29-2)5-3-6-26-22-11-21-24-26/h8-9,11,15,17H,3-7,10,20H2,1-2H3,(H,23,27)/t15-,17+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide has a molecular weight of 423.91 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(tetrazol-2-yl)propyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 127027374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).