(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C19H23N3O2 — CID 97275205

IUPAC(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1ccnc(NCCNC(=O)[C@@H]2CCOc3ccccc3C2)c1
InChIInChI=1S/C19H23N3O2/c1-14-6-8-20-18(12-14)21-9-10-22-19(23)16-7-11-24-17-5-3-2-4-15(17)13-16/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyDASKUKLKMGJMMZ-MRXNPFEDSA-N
MW325.41 g/mol
LogP2.56
Rot. Bonds5

About (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97275205) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97275205
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1ccnc(NCCNC(=O)[C@@H]2CCOc3ccccc3C2)c1
InChIInChI=1S/C19H23N3O2/c1-14-6-8-20-18(12-14)21-9-10-22-19(23)16-7-11-24-17-5-3-2-4-15(17)13-16/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyDASKUKLKMGJMMZ-MRXNPFEDSA-N
XLogP2.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-7-methoxy-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97124753
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559
(3R)-N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95335512
N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72894266
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97275205) is (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1ccnc(NCCNC(=O)[C@@H]2CCOc3ccccc3C2)c1.
What is the InChIKey of (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is DASKUKLKMGJMMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-6-8-20-18(12-14)21-9-10-22-19(23)16-7-11-24-17-5-3-2-4-15(17)13-16/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97275205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).