1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea

C29H35N5OS — CID 73232789

IUPAC1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
SMILESCC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCCN)C(=O)Nc1ccsc1
InChIInChI=1S/C29H35N5OS/c1-29(2,3)26(34(17-10-16-30)28(35)31-24-15-18-36-21-24)27-32-25(23-13-8-5-9-14-23)20-33(27)19-22-11-6-4-7-12-22/h4-9,11-15,18,20-21,26H,10,16-17,19,30H2,1-3H3,(H,31,35)
InChIKeyHPNQEBZUAHRBND-UHFFFAOYSA-N
MW501.70 g/mol
LogP6.63
Rot. Bonds9

About 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea

1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea (PubChem CID 73232789) has the molecular formula C29H35N5OS and a molecular weight of 501.70 g/mol. Its IUPAC name is 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
PubChem CID73232789
Molecular FormulaC29H35N5OS
Molecular Weight501.70 g/mol
Exact Mass501.26
IUPAC Name1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
SMILESCC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCCN)C(=O)Nc1ccsc1
InChIInChI=1S/C29H35N5OS/c1-29(2,3)26(34(17-10-16-30)28(35)31-24-15-18-36-21-24)27-32-25(23-13-8-5-9-14-23)20-33(27)19-22-11-6-4-7-12-22/h4-9,11-15,18,20-21,26H,10,16-17,19,30H2,1-3H3,(H,31,35)
InChIKeyHPNQEBZUAHRBND-UHFFFAOYSA-N
XLogP6.63
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 73232700
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76616019
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-(3-aminopropyl)-N-[(1-benzyl-4-phenylimidazol-2-yl)-phenylmethyl]-4-methylbenzamide
CID 68813106
tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane
CID 143412029
[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 163983172
N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
CID 76616075
N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide
CID 58812850

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea (CID 73232789) is 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea is CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCCN)C(=O)Nc1ccsc1.
What is the InChIKey of 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea?
The InChIKey is HPNQEBZUAHRBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS/c1-29(2,3)26(34(17-10-16-30)28(35)31-24-15-18-36-21-24)27-32-25(23-13-8-5-9-14-23)20-33(27)19-22-11-6-4-7-12-22/h4-9,11-15,18,20-21,26H,10,16-17,19,30H2,1-3H3,(H,31,35).
What are the key properties of 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea?
1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea has a molecular weight of 501.70 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 73232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).