N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate

C32H43N7O7 — CID 145259962

IUPACN-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCNCC1)NC(=O)c1ccco1.O=C(NC(CN1CCNCC1)C(=O)NCc1ccccc1)c1ccco1
InChIInChI=1S/C19H24N4O3.C13H19N3O4/c24-18(21-13-15-5-2-1-3-6-15)16(14-23-10-8-20-9-11-23)22-19(25)17-7-4-12-26-17;1-19-13(18)10(9-16-6-4-14-5-7-16)15-12(17)11-3-2-8-20-11/h1-7,12,16,20H,8-11,13-14H2,(H,21,24)(H,22,25);2-3,8,10,14H,4-7,9H2,1H3,(H,15,17)
InChIKeyGTXMRRXPUAJMRO-UHFFFAOYSA-N
MW637.74 g/mol
LogP0.06
Rot. Bonds12

About N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate

N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate (PubChem CID 145259962) has the molecular formula C32H43N7O7 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate.

Molecular Properties

Compound NameN-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
PubChem CID145259962
Molecular FormulaC32H43N7O7
Molecular Weight637.74 g/mol
Exact Mass637.32
IUPAC NameN-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCNCC1)NC(=O)c1ccco1.O=C(NC(CN1CCNCC1)C(=O)NCc1ccccc1)c1ccco1
InChIInChI=1S/C19H24N4O3.C13H19N3O4/c24-18(21-13-15-5-2-1-3-6-15)16(14-23-10-8-20-9-11-23)22-19(25)17-7-4-12-26-17;1-19-13(18)10(9-16-6-4-14-5-7-16)15-12(17)11-3-2-8-20-11/h1-7,12,16,20H,8-11,13-14H2,(H,21,24)(H,22,25);2-3,8,10,14H,4-7,9H2,1H3,(H,15,17)
InChIKeyGTXMRRXPUAJMRO-UHFFFAOYSA-N
XLogP0.06
TPSA170.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
CID 126615777
methyl 2-(furan-2-carbonylamino)-3-piperidin-1-ylpropanoate
CID 159951428
N-[1-[[4-(methoxymethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 120888678
(2S)-4-[4-(benzylamino)-3-(furan-2-carbonylamino)-4-oxobutyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 126601769
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2459579
methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
CID 138990872
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119394218
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[1-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55708734
N-[1-oxo-3-phenyl-1-(piperidin-4-ylamino)propan-2-yl]furan-2-carboxamide
CID 119388874
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate?
The IUPAC name of N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate (CID 145259962) is N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate.
What is the SMILES notation for N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate?
The canonical SMILES for N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate is COC(=O)C(CN1CCNCC1)NC(=O)c1ccco1.O=C(NC(CN1CCNCC1)C(=O)NCc1ccccc1)c1ccco1.
What is the InChIKey of N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate?
The InChIKey is GTXMRRXPUAJMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C13H19N3O4/c24-18(21-13-15-5-2-1-3-6-15)16(14-23-10-8-20-9-11-23)22-19(25)17-7-4-12-26-17;1-19-13(18)10(9-16-6-4-14-5-7-16)15-12(17)11-3-2-8-20-11/h1-7,12,16,20H,8-11,13-14H2,(H,21,24)(H,22,25);2-3,8,10,14H,4-7,9H2,1H3,(H,15,17).
What are the key properties of N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate?
N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate has a molecular weight of 637.74 g/mol, XLogP of 0.06, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate is sourced from PubChem (CID 145259962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).