butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate

C14H18N4O3 — CID 21405106

IUPACbutyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
SMILESCCCCOC(=O)CNC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N4O3/c1-2-3-8-21-12(19)9-15-14(20)18-13-16-10-6-4-5-7-11(10)17-13/h4-7H,2-3,8-9H2,1H3,(H3,15,16,17,18,20)
InChIKeyVUNXOXHVGKFHLB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.03
Rot. Bonds6

About butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate

butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate (PubChem CID 21405106) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate.

Molecular Properties

Compound Namebutyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
PubChem CID21405106
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namebutyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
SMILESCCCCOC(=O)CNC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N4O3/c1-2-3-8-21-12(19)9-15-14(20)18-13-16-10-6-4-5-7-11(10)17-13/h4-7H,2-3,8-9H2,1H3,(H3,15,16,17,18,20)
InChIKeyVUNXOXHVGKFHLB-UHFFFAOYSA-N
XLogP2.03
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
1H-benzimidazol-2-yl butyl carbonate
CID 174919281
N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118
2-acetamido-N-(1H-benzimidazol-2-yl)acetamide
CID 60652558
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
N-(1H-benzimidazol-2-yl)-3-ethoxypropanamide
CID 63184543
pentyl 2-[(4-phenoxyphenyl)carbamoylamino]acetate
CID 3431622
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 60565943
4-(4-acetylphenoxy)-N-(1H-benzimidazol-2-yl)butanamide
CID 2678988
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate?
The IUPAC name of butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate (CID 21405106) is butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate.
What is the SMILES notation for butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate?
The canonical SMILES for butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate is CCCCOC(=O)CNC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate?
The InChIKey is VUNXOXHVGKFHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-3-8-21-12(19)9-15-14(20)18-13-16-10-6-4-5-7-11(10)17-13/h4-7H,2-3,8-9H2,1H3,(H3,15,16,17,18,20).
What are the key properties of butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate?
butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate has a molecular weight of 290.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate is sourced from PubChem (CID 21405106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).