N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide

C25H31N5O3 — CID 130372974

IUPACN-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(=O)NCCCN)ccc2NCCNc2ccccc2C)o1
InChIInChI=1S/C25H31N5O3/c1-17-6-3-4-7-20(17)27-14-15-28-21-10-9-19(24(31)29-13-5-12-26)16-22(21)30-25(32)23-11-8-18(2)33-23/h3-4,6-11,16,27-28H,5,12-15,26H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyMWMYVCDFBUHYJH-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.75
Rot. Bonds11

About N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide

N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide (PubChem CID 130372974) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide
PubChem CID130372974
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(=O)NCCCN)ccc2NCCNc2ccccc2C)o1
InChIInChI=1S/C25H31N5O3/c1-17-6-3-4-7-20(17)27-14-15-28-21-10-9-19(24(31)29-13-5-12-26)16-22(21)30-25(32)23-11-8-18(2)33-23/h3-4,6-11,16,27-28H,5,12-15,26H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyMWMYVCDFBUHYJH-UHFFFAOYSA-N
XLogP3.75
TPSA121.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-fluorophenyl)-5-methylfuran-2-carboxamide
CID 3297570
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-2-methylbenzamide
CID 82097440
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
N-[5-[(2-amino-2-methylpropyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 119625719
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
N-(2-amino-4-methylphenyl)-5-methylfuran-2-carboxamide
CID 43259016
N-[[4-(aminomethyl)phenyl]methyl]-3-benzamido-4-methylbenzamide
CID 23968860
N-[2-methyl-5-(nonylcarbamoyl)phenyl]furan-2-carboxamide
CID 55555001
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide (CID 130372974) is N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2cc(C(=O)NCCCN)ccc2NCCNc2ccccc2C)o1.
What is the InChIKey of N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is MWMYVCDFBUHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-6-3-4-7-20(17)27-14-15-28-21-10-9-19(24(31)29-13-5-12-26)16-22(21)30-25(32)23-11-8-18(2)33-23/h3-4,6-11,16,27-28H,5,12-15,26H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide?
N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminopropylcarbamoyl)-2-[2-(2-methylanilino)ethylamino]phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 130372974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).