N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

C22H31N5O3 — CID 111010263

IUPACN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H31N5O3/c1-5-23-22(26(4)16-20(28)27(6-2)7-3)24-15-17-10-8-11-18(14-17)25-21(29)19-12-9-13-30-19/h8-14H,5-7,15-16H2,1-4H3,(H,23,24)(H,25,29)
InChIKeyFCLZIGGVODJBJO-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.80
Rot. Bonds9

About N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111010263) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111010263
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H31N5O3/c1-5-23-22(26(4)16-20(28)27(6-2)7-3)24-15-17-10-8-11-18(14-17)25-21(29)19-12-9-13-30-19/h8-14H,5-7,15-16H2,1-4H3,(H,23,24)(H,25,29)
InChIKeyFCLZIGGVODJBJO-UHFFFAOYSA-N
XLogP2.80
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111009579
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111226101
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639
N-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111159045
N-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111123845
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110954454
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111226100
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide (CID 111010263) is N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is FCLZIGGVODJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-23-22(26(4)16-20(28)27(6-2)7-3)24-15-17-10-8-11-18(14-17)25-21(29)19-12-9-13-30-19/h8-14H,5-7,15-16H2,1-4H3,(H,23,24)(H,25,29).
What are the key properties of N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111010263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).