[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea

C20H25N4O2+ — CID 9162581

IUPAC[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2cccc(NC(N)=O)c2)CC1
InChIInChI=1S/C20H24N4O2/c1-15-5-2-3-6-17(15)14-23-9-11-24(12-10-23)19(25)16-7-4-8-18(13-16)22-20(21)26/h2-8,13H,9-12,14H2,1H3,(H3,21,22,26)/p+1
InChIKeyRTMVYLMVGOOQNJ-UHFFFAOYSA-O
MW353.45 g/mol
LogP1.03
Rot. Bonds4

About [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea

[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea (PubChem CID 9162581) has the molecular formula C20H25N4O2+ and a molecular weight of 353.45 g/mol. Its IUPAC name is [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
PubChem CID9162581
Molecular FormulaC20H25N4O2+
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC Name[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2cccc(NC(N)=O)c2)CC1
InChIInChI=1S/C20H24N4O2/c1-15-5-2-3-6-17(15)14-23-9-11-24(12-10-23)19(25)16-7-4-8-18(13-16)22-20(21)26/h2-8,13H,9-12,14H2,1H3,(H3,21,22,26)/p+1
InChIKeyRTMVYLMVGOOQNJ-UHFFFAOYSA-O
XLogP1.03
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
2,2-dimethyl-N-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 30535421
ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
CID 9474960
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
N-[3-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110365637
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea?
The IUPAC name of [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea (CID 9162581) is [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea.
What is the SMILES notation for [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea?
The canonical SMILES for [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea is Cc1ccccc1C[NH+]1CCN(C(=O)c2cccc(NC(N)=O)c2)CC1.
What is the InChIKey of [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea?
The InChIKey is RTMVYLMVGOOQNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O2/c1-15-5-2-3-6-17(15)14-23-9-11-24(12-10-23)19(25)16-7-4-8-18(13-16)22-20(21)26/h2-8,13H,9-12,14H2,1H3,(H3,21,22,26)/p+1.
What are the key properties of [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea?
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea has a molecular weight of 353.45 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea is sourced from PubChem (CID 9162581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).