N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide

C22H27N3O4 — CID 8012515

IUPACN-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H27N3O4/c1-5-25(14-20(26)24-18-10-7-11-19(13-18)29-4)22(28)16(3)23-21(27)17-9-6-8-15(2)12-17/h6-13,16H,5,14H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyQSHCUXPYYFNUNZ-INIZCTEOSA-N
MW397.48 g/mol
LogP2.61
Rot. Bonds8

About N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 8012515) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID8012515
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H27N3O4/c1-5-25(14-20(26)24-18-10-7-11-19(13-18)29-4)22(28)16(3)23-21(27)17-9-6-8-15(2)12-17/h6-13,16H,5,14H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyQSHCUXPYYFNUNZ-INIZCTEOSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46582138
N-[2-(3-methoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 4679398
4-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 120559009
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
CID 43011197
N,N-diethyl-2-(3-methoxyanilino)propanamide
CID 43112833
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
3-N,3-N-diethyl-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055870
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]benzamide
CID 7958626
1-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119729055
N-[4-[[2-(3-methoxyanilino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54814544
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 43011201
2-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylpentanamide
CID 119729089

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 8012515) is N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide is CCN(CC(=O)Nc1cccc(OC)c1)C(=O)[C@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is QSHCUXPYYFNUNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-25(14-20(26)24-18-10-7-11-19(13-18)29-4)22(28)16(3)23-21(27)17-9-6-8-15(2)12-17/h6-13,16H,5,14H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 397.48 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 8012515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).