ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate

C18H26N4O3 — CID 51087826

IUPACethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)NC(c1nc2ccccc2[nH]1)C(C)CC
InChIInChI=1S/C18H26N4O3/c1-4-12(3)16(17-20-13-8-6-7-9-14(13)21-17)22-15(23)10-11-19-18(24)25-5-2/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyRSTXHCSDPKNSQT-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.90
Rot. Bonds8

About ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate

ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate (PubChem CID 51087826) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
PubChem CID51087826
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nameethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)NC(c1nc2ccccc2[nH]1)C(C)CC
InChIInChI=1S/C18H26N4O3/c1-4-12(3)16(17-20-13-8-6-7-9-14(13)21-17)22-15(23)10-11-19-18(24)25-5-2/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyRSTXHCSDPKNSQT-UHFFFAOYSA-N
XLogP2.90
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94613997
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-sulfamoylphenyl)acetamide
CID 56552652
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
CID 94613958
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(2-fluorophenoxy)acetamide
CID 55862665
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55814528
2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-tert-butylbenzamide
CID 7998445

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate (CID 51087826) is ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)NC(c1nc2ccccc2[nH]1)C(C)CC.
What is the InChIKey of ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate?
The InChIKey is RSTXHCSDPKNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-4-12(3)16(17-20-13-8-6-7-9-14(13)21-17)22-15(23)10-11-19-18(24)25-5-2/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate?
ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 51087826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).