tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate

C15H22N4O2 — CID 15425062

IUPACtert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyMQKQZAZHVYQTSH-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate

tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate (PubChem CID 15425062) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
PubChem CID15425062
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nametert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyMQKQZAZHVYQTSH-UHFFFAOYSA-N
XLogP2.89
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.89
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

tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
tert-butyl N-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethyl]carbamate
CID 114517994
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
N-[3-(1H-benzimidazol-2-ylamino)propyl]pyridine-2-carboxamide
CID 122179102
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
CID 113327793
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
3-(1H-benzimidazol-2-ylamino)-N,N-dimethylpropanamide
CID 55025805
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate (CID 15425062) is tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate?
The InChIKey is MQKQZAZHVYQTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate?
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate has a molecular weight of 290.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate is sourced from PubChem (CID 15425062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).