1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea

C19H29N5O — CID 95294802

IUPAC1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
SMILESC[C@H](NC(C)(C)CNC(=O)NCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C19H29N5O/c1-16(17-8-5-4-6-9-17)23-19(2,3)14-22-18(25)21-10-7-12-24-13-11-20-15-24/h4-6,8-9,11,13,15-16,23H,7,10,12,14H2,1-3H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyNXOIKKXRORXUJJ-INIZCTEOSA-N
MW343.48 g/mol
LogP2.70
Rot. Bonds9

About 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea

1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea (PubChem CID 95294802) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
PubChem CID95294802
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
SMILESC[C@H](NC(C)(C)CNC(=O)NCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C19H29N5O/c1-16(17-8-5-4-6-9-17)23-19(2,3)14-22-18(25)21-10-7-12-24-13-11-20-15-24/h4-6,8-9,11,13,15-16,23H,7,10,12,14H2,1-3H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyNXOIKKXRORXUJJ-INIZCTEOSA-N
XLogP2.70
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.70
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

2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
N-(3-imidazol-1-ylpropyl)-2,2-diphenylpropanamide
CID 2947951
N-(3-imidazol-1-ylpropyl)-2-methyl-2-phenylpropanamide
CID 110463413
(2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 27519078
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
(2S)-2-(benzenesulfonamido)-N-(3-imidazol-1-ylpropyl)propanamide
CID 124507638
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
CID 7530166
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea (CID 95294802) is 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea is C[C@H](NC(C)(C)CNC(=O)NCCCn1ccnc1)c1ccccc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea?
The InChIKey is NXOIKKXRORXUJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N5O/c1-16(17-8-5-4-6-9-17)23-19(2,3)14-22-18(25)21-10-7-12-24-13-11-20-15-24/h4-6,8-9,11,13,15-16,23H,7,10,12,14H2,1-3H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea?
1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea has a molecular weight of 343.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea is sourced from PubChem (CID 95294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).