N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide

C25H34ClN3O4 — CID 156851532

IUPACN-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide
SMILESCCNC=O.CCOc1ccc(Cl)cc1CNC(=O)C(C)NC(=O)CCCc1ccccc1
InChIInChI=1S/C22H27ClN2O3.C3H7NO/c1-3-28-20-13-12-19(23)14-18(20)15-24-22(27)16(2)25-21(26)11-7-10-17-8-5-4-6-9-17;1-2-4-3-5/h4-6,8-9,12-14,16H,3,7,10-11,15H2,1-2H3,(H,24,27)(H,25,26);3H,2H2,1H3,(H,4,5)
InChIKeyQSDJDOHGDCSEDF-UHFFFAOYSA-N
MW476.02 g/mol
LogP3.63
Rot. Bonds12

About N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide

N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide (PubChem CID 156851532) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide
PubChem CID156851532
Molecular FormulaC25H34ClN3O4
Molecular Weight476.02 g/mol
Exact Mass475.22
IUPAC NameN-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide
SMILESCCNC=O.CCOc1ccc(Cl)cc1CNC(=O)C(C)NC(=O)CCCc1ccccc1
InChIInChI=1S/C22H27ClN2O3.C3H7NO/c1-3-28-20-13-12-19(23)14-18(20)15-24-22(27)16(2)25-21(26)11-7-10-17-8-5-4-6-9-17;1-2-4-3-5/h4-6,8-9,12-14,16H,3,7,10-11,15H2,1-2H3,(H,24,27)(H,25,26);3H,2H2,1H3,(H,4,5)
InChIKeyQSDJDOHGDCSEDF-UHFFFAOYSA-N
XLogP3.63
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156653864
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-phenylmethanamine
CID 4717131
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122066220
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N-[(5-chloro-2-propoxyphenyl)methyl]-2-ethoxypropanamide
CID 119071472
2-(2-benzyl-4-chlorophenoxy)-N-ethylacetamide
CID 9292846
7-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]heptanamide
CID 119750951
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-4-phenylbutanamide
CID 164852021

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide?
The IUPAC name of N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide (CID 156851532) is N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide.
What is the SMILES notation for N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide?
The canonical SMILES for N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide is CCNC=O.CCOc1ccc(Cl)cc1CNC(=O)C(C)NC(=O)CCCc1ccccc1.
What is the InChIKey of N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide?
The InChIKey is QSDJDOHGDCSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3.C3H7NO/c1-3-28-20-13-12-19(23)14-18(20)15-24-22(27)16(2)25-21(26)11-7-10-17-8-5-4-6-9-17;1-2-4-3-5/h4-6,8-9,12-14,16H,3,7,10-11,15H2,1-2H3,(H,24,27)(H,25,26);3H,2H2,1H3,(H,4,5).
What are the key properties of N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide?
N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide has a molecular weight of 476.02 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide is sourced from PubChem (CID 156851532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).