(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide

C23H29N3O5 — CID 28959306

IUPAC(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccccc3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H29N3O5/c1-30-14-15-31-19-11-9-17(10-12-19)22(28)25-20-16-26(13-5-8-21(20)27)23(29)24-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,27H,5,8,13-16H2,1H3,(H,24,29)(H,25,28)/t20-,21-/m1/s1
InChIKeySZBQCTZIOJAHAS-NHCUHLMSSA-N
MW427.50 g/mol
LogP2.50
Rot. Bonds7

About (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide

(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide (PubChem CID 28959306) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide
PubChem CID28959306
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccccc3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H29N3O5/c1-30-14-15-31-19-11-9-17(10-12-19)22(28)25-20-16-26(13-5-8-21(20)27)23(29)24-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,27H,5,8,13-16H2,1H3,(H,24,29)(H,25,28)/t20-,21-/m1/s1
InChIKeySZBQCTZIOJAHAS-NHCUHLMSSA-N
XLogP2.50
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide (CID 28959306) is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide is COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccccc3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide?
The InChIKey is SZBQCTZIOJAHAS-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-14-15-31-19-11-9-17(10-12-19)22(28)25-20-16-26(13-5-8-21(20)27)23(29)24-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,27H,5,8,13-16H2,1H3,(H,24,29)(H,25,28)/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-phenylazepane-1-carboxamide is sourced from PubChem (CID 28959306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).