(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide

C17H26ClN3O4 — CID 124885687

IUPAC(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
SMILESCCOc1ccc([C@H](C)NC(=O)NCCNC(=O)[C@H](C)Cl)cc1OC
InChIInChI=1S/C17H26ClN3O4/c1-5-25-14-7-6-13(10-15(14)24-4)12(3)21-17(23)20-9-8-19-16(22)11(2)18/h6-7,10-12H,5,8-9H2,1-4H3,(H,19,22)(H2,20,21,23)/t11-,12-/m0/s1
InChIKeyKUIZYNNGEPGMFO-RYUDHWBXSA-N
MW371.87 g/mol
LogP2.20
Rot. Bonds9

About (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide

(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide (PubChem CID 124885687) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
PubChem CID124885687
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Name(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
SMILESCCOc1ccc([C@H](C)NC(=O)NCCNC(=O)[C@H](C)Cl)cc1OC
InChIInChI=1S/C17H26ClN3O4/c1-5-25-14-7-6-13(10-15(14)24-4)12(3)21-17(23)20-9-8-19-16(22)11(2)18/h6-7,10-12H,5,8-9H2,1-4H3,(H,19,22)(H2,20,21,23)/t11-,12-/m0/s1
InChIKeyKUIZYNNGEPGMFO-RYUDHWBXSA-N
XLogP2.20
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885683
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46415728
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
2-chloro-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 43346919
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]urea
CID 52507874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide (CID 124885687) is (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide is CCOc1ccc([C@H](C)NC(=O)NCCNC(=O)[C@H](C)Cl)cc1OC.
What is the InChIKey of (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide?
The InChIKey is KUIZYNNGEPGMFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-5-25-14-7-6-13(10-15(14)24-4)12(3)21-17(23)20-9-8-19-16(22)11(2)18/h6-7,10-12H,5,8-9H2,1-4H3,(H,19,22)(H2,20,21,23)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide?
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide has a molecular weight of 371.87 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide is sourced from PubChem (CID 124885687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).