1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea

C30H30N4O2 — CID 1056891

IUPAC1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc2)cc1
InChIInChI=1S/C30H30N4O2/c1-2-22-7-11-26(12-8-22)31-30(36)32-27-13-15-28(16-14-27)33-17-19-34(20-18-33)29(35)25-10-9-23-5-3-4-6-24(23)21-25/h3-16,21H,2,17-20H2,1H3,(H2,31,32,36)
InChIKeyQQJTVOVZWMKOJX-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.01
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea

1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 1056891) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
PubChem CID1056891
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc2)cc1
InChIInChI=1S/C30H30N4O2/c1-2-22-7-11-26(12-8-22)31-30(36)32-27-13-15-28(16-14-27)33-17-19-34(20-18-33)29(35)25-10-9-23-5-3-4-6-24(23)21-25/h3-16,21H,2,17-20H2,1H3,(H2,31,32,36)
InChIKeyQQJTVOVZWMKOJX-UHFFFAOYSA-N
XLogP6.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056881
1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 3295410
2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399310
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
[4-(naphthalen-2-ylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 91187389
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea (CID 1056891) is 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea is CCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is QQJTVOVZWMKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-2-22-7-11-26(12-8-22)31-30(36)32-27-13-15-28(16-14-27)33-17-19-34(20-18-33)29(35)25-10-9-23-5-3-4-6-24(23)21-25/h3-16,21H,2,17-20H2,1H3,(H2,31,32,36).
What are the key properties of 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 478.60 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1056891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).