ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

C24H29N5O3 — CID 92879184

IUPACethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)N1CCN(c2nc3ccccc3n2C)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-3-32-22(30)17-20(18-9-5-4-6-10-18)26-24(31)29-15-13-28(14-16-29)23-25-19-11-7-8-12-21(19)27(23)2/h4-12,20H,3,13-17H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyQSAGUSXABBBGBX-HXUWFJFHSA-N
MW435.53 g/mol
LogP3.10
Rot. Bonds6

About ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 92879184) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID92879184
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)N1CCN(c2nc3ccccc3n2C)CC1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-3-32-22(30)17-20(18-9-5-4-6-10-18)26-24(31)29-15-13-28(14-16-29)23-25-19-11-7-8-12-21(19)27(23)2/h4-12,20H,3,13-17H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyQSAGUSXABBBGBX-HXUWFJFHSA-N
XLogP3.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 92879177
ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
CID 95073065
ethyl (3R)-3-[[4-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 95053127
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770
N-(3,5-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375501
2-(3,4-diethoxyphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375629
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
N-(2,4-difluorophenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375509
N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375484
3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 131935496
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 71709857
(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 97266554

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 92879184) is ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@@H](NC(=O)N1CCN(c2nc3ccccc3n2C)CC1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is QSAGUSXABBBGBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-32-22(30)17-20(18-9-5-4-6-10-18)26-24(31)29-15-13-28(14-16-29)23-25-19-11-7-8-12-21(19)27(23)2/h4-12,20H,3,13-17H2,1-2H3,(H,26,31)/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 435.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 92879184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).