1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea

C13H23N5O — CID 95133465

IUPAC1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NCCn1ccnc1)N1CCCC1
InChIInChI=1S/C13H23N5O/c1-12(18-6-2-3-7-18)10-16-13(19)15-5-9-17-8-4-14-11-17/h4,8,11-12H,2-3,5-7,9-10H2,1H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyATQZOSYXVKIVLH-LBPRGKRZSA-N
MW265.36 g/mol
LogP0.67
Rot. Bonds6

About 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea

1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea (PubChem CID 95133465) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
PubChem CID95133465
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NCCn1ccnc1)N1CCCC1
InChIInChI=1S/C13H23N5O/c1-12(18-6-2-3-7-18)10-16-13(19)15-5-9-17-8-4-14-11-17/h4,8,11-12H,2-3,5-7,9-10H2,1H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyATQZOSYXVKIVLH-LBPRGKRZSA-N
XLogP0.67
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94178888
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-imidazol-1-ylethyl)urea
CID 95151616
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 97087354
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 95570492
1-(2-piperidin-1-ylpropyl)-3-propylurea
CID 115589371
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 94017524
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea (CID 95133465) is 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea is C[C@@H](CNC(=O)NCCn1ccnc1)N1CCCC1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea?
The InChIKey is ATQZOSYXVKIVLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N5O/c1-12(18-6-2-3-7-18)10-16-13(19)15-5-9-17-8-4-14-11-17/h4,8,11-12H,2-3,5-7,9-10H2,1H3,(H2,15,16,19)/t12-/m0/s1.
What are the key properties of 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea?
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea has a molecular weight of 265.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea is sourced from PubChem (CID 95133465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).