1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

C17H32N6O — CID 95570492

IUPAC1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC(C)[C@@H](CNC(=O)NCCCn1ccnc1)N1CCN(C)CC1
InChIInChI=1S/C17H32N6O/c1-15(2)16(23-11-9-21(3)10-12-23)13-20-17(24)19-5-4-7-22-8-6-18-14-22/h6,8,14-16H,4-5,7,9-13H2,1-3H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyKHVGTNXUINJQKW-MRXNPFEDSA-N
MW336.48 g/mol
LogP0.84
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 95570492) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID95570492
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC(C)[C@@H](CNC(=O)NCCCn1ccnc1)N1CCN(C)CC1
InChIInChI=1S/C17H32N6O/c1-15(2)16(23-11-9-21(3)10-12-23)13-20-17(24)19-5-4-7-22-8-6-18-14-22/h6,8,14-16H,4-5,7,9-13H2,1-3H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyKHVGTNXUINJQKW-MRXNPFEDSA-N
XLogP0.84
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
CID 95133465
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 111504437
2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765
N-(3-imidazol-1-ylpropyl)-2-piperazin-1-ylpropanamide
CID 43130667
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 94017524
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (CID 95570492) is 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is CC(C)[C@@H](CNC(=O)NCCCn1ccnc1)N1CCN(C)CC1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is KHVGTNXUINJQKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H32N6O/c1-15(2)16(23-11-9-21(3)10-12-23)13-20-17(24)19-5-4-7-22-8-6-18-14-22/h6,8,14-16H,4-5,7,9-13H2,1-3H3,(H2,19,20,24)/t16-/m1/s1.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 336.48 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 95570492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).