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

C26H30N4O2 — CID 3295410

IUPAC1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C26H30N4O2/c1-2-3-14-27-26(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)25(31)22-9-8-20-6-4-5-7-21(20)19-22/h4-13,19H,2-3,14-18H2,1H3,(H2,27,28,32)
InChIKeyPXHVFRKCERYZIA-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.72
Rot. Bonds6

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

1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 3295410) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
PubChem CID3295410
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C26H30N4O2/c1-2-3-14-27-26(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)25(31)22-9-8-20-6-4-5-7-21(20)19-22/h4-13,19H,2-3,14-18H2,1H3,(H2,27,28,32)
InChIKeyPXHVFRKCERYZIA-UHFFFAOYSA-N
XLogP4.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806
N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4310467
4-[4-[(3-bromophenyl)carbamoylamino]phenyl]-N-butylpiperazine-1-carboxamide
CID 42767278
N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
N-hexyl-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737746

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea (CID 3295410) is 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea is CCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is PXHVFRKCERYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-3-14-27-26(32)28-23-10-12-24(13-11-23)29-15-17-30(18-16-29)25(31)22-9-8-20-6-4-5-7-21(20)19-22/h4-13,19H,2-3,14-18H2,1H3,(H2,27,28,32).
What are the key properties of 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea?
1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 430.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 3295410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).