(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide

C23H31ClN2O3 — CID 54099212

IUPAC(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)[C@@H](N)C(C)C)ccc1OCCCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3/c1-16(2)22(25)23(27)26-13-12-18-8-11-20(21(15-18)28-3)29-14-4-5-17-6-9-19(24)10-7-17/h6-11,15-16,22H,4-5,12-14,25H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyMZIYQHBBINARDR-QFIPXVFZSA-N
MW418.97 g/mol
LogP4.00
Rot. Bonds11

About (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide (PubChem CID 54099212) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
PubChem CID54099212
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)[C@@H](N)C(C)C)ccc1OCCCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3/c1-16(2)22(25)23(27)26-13-12-18-8-11-20(21(15-18)28-3)29-14-4-5-17-6-9-19(24)10-7-17/h6-11,15-16,22H,4-5,12-14,25H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyMZIYQHBBINARDR-QFIPXVFZSA-N
XLogP4.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
(2S)-2-(4-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 99647029
(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
CID 119858639
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2164093
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]butanamide
CID 142673521
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide (CID 54099212) is (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide is COc1cc(CCNC(=O)[C@@H](N)C(C)C)ccc1OCCCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The InChIKey is MZIYQHBBINARDR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-16(2)22(25)23(27)26-13-12-18-8-11-20(21(15-18)28-3)29-14-4-5-17-6-9-19(24)10-7-17/h6-11,15-16,22H,4-5,12-14,25H2,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide has a molecular weight of 418.97 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 54099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).