4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

C21H28Cl2N4O5 — CID 67915698

IUPAC4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCOc2cncc(Cl)c2)C[C@@H]1OC.O
InChIInChI=1S/C21H26Cl2N4O4.H2O/c1-29-19-9-17(24)16(23)8-15(19)21(28)26-18-3-4-27(12-20(18)30-2)5-6-31-14-7-13(22)10-25-11-14;/h7-11,18,20H,3-6,12,24H2,1-2H3,(H,26,28);1H2/t18-,20+;/m1./s1
InChIKeyJOBRDZHGXRYXET-VDWUQFQWSA-N
MW487.38 g/mol
LogP2.05
Rot. Bonds8

About 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (PubChem CID 67915698) has the molecular formula C21H28Cl2N4O5 and a molecular weight of 487.38 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
PubChem CID67915698
Molecular FormulaC21H28Cl2N4O5
Molecular Weight487.38 g/mol
Exact Mass486.14
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCOc2cncc(Cl)c2)C[C@@H]1OC.O
InChIInChI=1S/C21H26Cl2N4O4.H2O/c1-29-19-9-17(24)16(23)8-15(19)21(28)26-18-3-4-27(12-20(18)30-2)5-6-31-14-7-13(22)10-25-11-14;/h7-11,18,20H,3-6,12,24H2,1-2H3,(H,26,28);1H2/t18-,20+;/m1./s1
InChIKeyJOBRDZHGXRYXET-VDWUQFQWSA-N
XLogP2.05
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.05
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

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 19888435

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (CID 67915698) is 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCOc2cncc(Cl)c2)C[C@@H]1OC.O.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The InChIKey is JOBRDZHGXRYXET-VDWUQFQWSA-N. The full InChI is InChI=1S/C21H26Cl2N4O4.H2O/c1-29-19-9-17(24)16(23)8-15(19)21(28)26-18-3-4-27(12-20(18)30-2)5-6-31-14-7-13(22)10-25-11-14;/h7-11,18,20H,3-6,12,24H2,1-2H3,(H,26,28);1H2/t18-,20+;/m1./s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate has a molecular weight of 487.38 g/mol, XLogP of 2.05, 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-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is sourced from PubChem (CID 67915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).