(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C19H28ClN3O3 — CID 125165064

IUPAC(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCO[C@H](CN3CCCCC3)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-25-18-7-6-15(12-17(18)20)21-19(24)23-10-5-11-26-16(14-23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyBAUXWBSSTLQOLN-MRXNPFEDSA-N
MW381.90 g/mol
LogP3.46
Rot. Bonds4

About (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 125165064) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID125165064
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCO[C@H](CN3CCCCC3)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-25-18-7-6-15(12-17(18)20)21-19(24)23-10-5-11-26-16(14-23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyBAUXWBSSTLQOLN-MRXNPFEDSA-N
XLogP3.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
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N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
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CID 97434875
N-(3-chloro-4-methoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
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CID 97434196
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 125165064) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is COc1ccc(NC(=O)N2CCCO[C@H](CN3CCCCC3)C2)cc1Cl.
What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is BAUXWBSSTLQOLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-25-18-7-6-15(12-17(18)20)21-19(24)23-10-5-11-26-16(14-23)13-22-8-3-2-4-9-22/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 381.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 125165064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).