(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide

C33H28N4O3 — CID 70004084

IUPAC(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
SMILESCOc1cc([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc2cccnc2c1
InChIInChI=1S/C33H28N4O3/c1-39-31-19-27(13-16-30(31)40-22-25-9-12-26-8-5-17-35-29(26)18-25)32(37-28-14-10-23(20-34)11-15-28)33(38)36-21-24-6-3-2-4-7-24/h2-19,32,37H,21-22H2,1H3,(H,36,38)/t32-/m0/s1
InChIKeyBVWVAOFRDUTBKW-YTTGMZPUSA-N
MW528.61 g/mol
LogP6.16
Rot. Bonds10

About (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide

(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide (PubChem CID 70004084) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
PubChem CID70004084
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC Name(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
SMILESCOc1cc([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc2cccnc2c1
InChIInChI=1S/C33H28N4O3/c1-39-31-19-27(13-16-30(31)40-22-25-9-12-26-8-5-17-35-29(26)18-25)32(37-28-14-10-23(20-34)11-15-28)33(38)36-21-24-6-3-2-4-7-24/h2-19,32,37H,21-22H2,1H3,(H,36,38)/t32-/m0/s1
InChIKeyBVWVAOFRDUTBKW-YTTGMZPUSA-N
XLogP6.16
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 23283528
acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?
The IUPAC name of (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide (CID 70004084) is (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide is COc1cc([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc2cccnc2c1.
What is the InChIKey of (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?
The InChIKey is BVWVAOFRDUTBKW-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-39-31-19-27(13-16-30(31)40-22-25-9-12-26-8-5-17-35-29(26)18-25)32(37-28-14-10-23(20-34)11-15-28)33(38)36-21-24-6-3-2-4-7-24/h2-19,32,37H,21-22H2,1H3,(H,36,38)/t32-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide?
(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide has a molecular weight of 528.61 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 70004084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).