3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea

C23H31N5O2 — CID 144755094

IUPAC3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
SMILES[H]/N=C/N(C(=O)NC(C)CC)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-4-18(2)25-23(29)28(17-24)21-7-5-19(6-8-21)26-13-15-27(16-14-26)20-9-11-22(30-3)12-10-20/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,25,29)/b24-17+
InChIKeyIGKGXIPINNPPOP-JJIBRWJFSA-N
MW409.53 g/mol
LogP3.94
Rot. Bonds7

About 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea

3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea (PubChem CID 144755094) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
PubChem CID144755094
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
SMILES[H]/N=C/N(C(=O)NC(C)CC)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-4-18(2)25-23(29)28(17-24)21-7-5-19(6-8-21)26-13-15-27(16-14-26)20-9-11-22(30-3)12-10-20/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,25,29)/b24-17+
InChIKeyIGKGXIPINNPPOP-JJIBRWJFSA-N
XLogP3.94
TPSA71.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea
CID 89364146
N-butan-2-yl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109102368
N-butan-2-yl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109094649
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
[N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium
CID 147320672
N-butan-2-yl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109080205
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 2197299
N-butan-2-yl-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104357
N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136798
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 51242874

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea (CID 144755094) is 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea is [H]/N=C/N(C(=O)NC(C)CC)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
The InChIKey is IGKGXIPINNPPOP-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-18(2)25-23(29)28(17-24)21-7-5-19(6-8-21)26-13-15-27(16-14-26)20-9-11-22(30-3)12-10-20/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,25,29)/b24-17+.
What are the key properties of 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea?
3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea has a molecular weight of 409.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-methanimidoyl-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 144755094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).