N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide

C27H31ClN2O3 — CID 66542672

IUPACN-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C27H31ClN2O3/c1-4-32-25-14-21(24(28)16-26(25)33-18-20-9-6-5-7-10-20)17-29-22-11-8-12-23(15-22)30-27(31)13-19(2)3/h5-12,14-16,19,29H,4,13,17-18H2,1-3H3,(H,30,31)
InChIKeyOPNWCOXPEWDAJR-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.91
Rot. Bonds11

About N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide

N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide (PubChem CID 66542672) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
PubChem CID66542672
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC NameN-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C27H31ClN2O3/c1-4-32-25-14-21(24(28)16-26(25)33-18-20-9-6-5-7-10-20)17-29-22-11-8-12-23(15-22)30-27(31)13-19(2)3/h5-12,14-16,19,29H,4,13,17-18H2,1-3H3,(H,30,31)
InChIKeyOPNWCOXPEWDAJR-UHFFFAOYSA-N
XLogP6.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542391
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
1-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386421

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide (CID 66542672) is N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide is CCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The InChIKey is OPNWCOXPEWDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-4-32-25-14-21(24(28)16-26(25)33-18-20-9-6-5-7-10-20)17-29-22-11-8-12-23(15-22)30-27(31)13-19(2)3/h5-12,14-16,19,29H,4,13,17-18H2,1-3H3,(H,30,31).
What are the key properties of N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide?
N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide has a molecular weight of 467.01 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66542672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).