N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide

C30H36N6O4 — CID 71488103

IUPACN-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
SMILESC=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C30H36N6O4/c1-3-13-32-30(39)33-15-7-14-31-28(37)23-11-12-26(24(21-23)34-29(38)27-10-6-20-40-27)36-18-16-35(17-19-36)25-9-5-4-8-22(25)2/h3-6,8-12,20-21H,1,7,13-19H2,2H3,(H,31,37)(H,34,38)(H2,32,33,39)
InChIKeyDIBJMGVLDGKHAX-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.77
Rot. Bonds11

About N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide

N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 71488103) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
PubChem CID71488103
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC NameN-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
SMILESC=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C30H36N6O4/c1-3-13-32-30(39)33-15-7-14-31-28(37)23-11-12-26(24(21-23)34-29(38)27-10-6-20-40-27)36-18-16-35(17-19-36)25-9-5-4-8-22(25)2/h3-6,8-12,20-21H,1,7,13-19H2,2H3,(H,31,37)(H,34,38)(H2,32,33,39)
InChIKeyDIBJMGVLDGKHAX-UHFFFAOYSA-N
XLogP3.77
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-(cyclohexylmethylcarbamoylamino)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71234414
N-[5-[3-(2-hydroxy-3-methyl-4,5-dioxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 126498858
N-[5-[(3-methoxyphenyl)methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71233971
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(morpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 126498755
N-[5-[3-(4-chlorophenyl)propanoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 148723104
2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71234204
tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
CID 71226617
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
CID 71236149
N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 90676909
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]furan-2-carboxamide
CID 71234531
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide (CID 71488103) is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide is C=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is DIBJMGVLDGKHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-3-13-32-30(39)33-15-7-14-31-28(37)23-11-12-26(24(21-23)34-29(38)27-10-6-20-40-27)36-18-16-35(17-19-36)25-9-5-4-8-22(25)2/h3-6,8-12,20-21H,1,7,13-19H2,2H3,(H,31,37)(H,34,38)(H2,32,33,39).
What are the key properties of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide?
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 71488103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).