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

C28H33ClN2O3 — CID 66540749

IUPACN-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C28H33ClN2O3/c1-5-33-26-14-22(25(29)16-27(26)34-18-21-10-7-6-9-20(21)4)17-30-23-11-8-12-24(15-23)31-28(32)13-19(2)3/h6-12,14-16,19,30H,5,13,17-18H2,1-4H3,(H,31,32)
InChIKeyQRMAORYQCBFKHQ-UHFFFAOYSA-N
MW481.04 g/mol
LogP7.22
Rot. Bonds11

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

N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide (PubChem CID 66540749) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
PubChem CID66540749
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC NameN-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C28H33ClN2O3/c1-5-33-26-14-22(25(29)16-27(26)34-18-21-10-7-6-9-20(21)4)17-30-23-11-8-12-24(15-23)31-28(32)13-19(2)3/h6-12,14-16,19,30H,5,13,17-18H2,1-4H3,(H,31,32)
InChIKeyQRMAORYQCBFKHQ-UHFFFAOYSA-N
XLogP7.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
N-[4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]acetamide
CID 66540513
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542391
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66540912
N-[3-[(2-methylphenyl)methylamino]phenyl]propanamide
CID 28661897
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide (CID 66540749) is N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide is CCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
The InChIKey is QRMAORYQCBFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-5-33-26-14-22(25(29)16-27(26)34-18-21-10-7-6-9-20(21)4)17-30-23-11-8-12-24(15-23)31-28(32)13-19(2)3/h6-12,14-16,19,30H,5,13,17-18H2,1-4H3,(H,31,32).
What are the key properties of N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide?
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide has a molecular weight of 481.04 g/mol, XLogP of 7.22, 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-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66540749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).