tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate

C17H24N4O2 — CID 103388551

IUPACtert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-12(9-19-16(22)23-17(2,3)4)21-14-7-5-13(6-8-14)15-10-18-11-20-15/h5-8,10-12,21H,9H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyPRYVPOAAHJQSBB-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate

tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate (PubChem CID 103388551) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate
PubChem CID103388551
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-12(9-19-16(22)23-17(2,3)4)21-14-7-5-13(6-8-14)15-10-18-11-20-15/h5-8,10-12,21H,9H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyPRYVPOAAHJQSBB-UHFFFAOYSA-N
XLogP3.40
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-hex-5-en-2-yl-4-(1H-imidazol-5-yl)aniline
CID 113437865
tert-butyl N-[2-[4-(ethylcarbamoyl)anilino]propyl]carbamate
CID 103388662
tert-butyl N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]propyl]carbamate
CID 103387988
tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
CID 103387974
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
4-(1H-imidazol-5-yl)-N-(3-methylpentan-2-yl)aniline
CID 43722361
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
CID 103387940
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]carbamate
CID 122200488
tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
CID 103388732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate (CID 103388551) is tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate?
The InChIKey is PRYVPOAAHJQSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(9-19-16(22)23-17(2,3)4)21-14-7-5-13(6-8-14)15-10-18-11-20-15/h5-8,10-12,21H,9H2,1-4H3,(H,18,20)(H,19,22).
What are the key properties of tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate?
tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate is sourced from PubChem (CID 103388551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).