N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide

C17H27ClN2O4 — CID 168640055

IUPACN-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide
SMILESCCCc1cc(OC)c(OCCNC(C)=O)cc1NCC(O)CCl
InChIInChI=1S/C17H27ClN2O4/c1-4-5-13-8-16(23-3)17(24-7-6-19-12(2)21)9-15(13)20-11-14(22)10-18/h8-9,14,20,22H,4-7,10-11H2,1-3H3,(H,19,21)
InChIKeyAUVRMOCPECJUFD-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.17
Rot. Bonds11

About N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide

N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide (PubChem CID 168640055) has the molecular formula C17H27ClN2O4 and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide
PubChem CID168640055
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC NameN-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide
SMILESCCCc1cc(OC)c(OCCNC(C)=O)cc1NCC(O)CCl
InChIInChI=1S/C17H27ClN2O4/c1-4-5-13-8-16(23-3)17(24-7-6-19-12(2)21)9-15(13)20-11-14(22)10-18/h8-9,14,20,22H,4-7,10-11H2,1-3H3,(H,19,21)
InChIKeyAUVRMOCPECJUFD-UHFFFAOYSA-N
XLogP2.17
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
CID 168640651
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
[2-methoxy-5-[(4-methoxy-5-methoxycarbonyloxy-2-propylphenyl)methyl]-4-propylphenyl] methyl carbonate
CID 175925760
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947
N-(2-acetamidoethyl)-4-butoxy-3-methoxybenzamide
CID 4880220
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
methyl 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]acetate
CID 168637909

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide (CID 168640055) is N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide is CCCc1cc(OC)c(OCCNC(C)=O)cc1NCC(O)CCl.
What is the InChIKey of N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide?
The InChIKey is AUVRMOCPECJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O4/c1-4-5-13-8-16(23-3)17(24-7-6-19-12(2)21)9-15(13)20-11-14(22)10-18/h8-9,14,20,22H,4-7,10-11H2,1-3H3,(H,19,21).
What are the key properties of N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide?
N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide has a molecular weight of 358.87 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-4-propylphenoxy]ethyl]acetamide is sourced from PubChem (CID 168640055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).