N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide

C36H44N4O3 — CID 3555972

IUPACN-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1)C(=O)CC(C)C
InChIInChI=1S/C36H44N4O3/c1-4-19-40(34(41)25-28(2)3)26-31-16-11-20-39(31)27-32-17-18-33(43-32)36(42)38-23-21-37(22-24-38)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-18,20,28,35H,4,19,21-27H2,1-3H3
InChIKeyKCSUROBLKAOZJF-UHFFFAOYSA-N
MW580.77 g/mol
LogP6.46
Rot. Bonds12

About N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide

N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide (PubChem CID 3555972) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide.

Molecular Properties

Compound NameN-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide
PubChem CID3555972
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC NameN-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1)C(=O)CC(C)C
InChIInChI=1S/C36H44N4O3/c1-4-19-40(34(41)25-28(2)3)26-31-16-11-20-39(31)27-32-17-18-33(43-32)36(42)38-23-21-37(22-24-38)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-18,20,28,35H,4,19,21-27H2,1-3H3
InChIKeyKCSUROBLKAOZJF-UHFFFAOYSA-N
XLogP6.46
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propylfuran-2-carboxamide
CID 7289233
N-[[1-[[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylpropanamide
CID 42787049
N-[[1-[[5-(piperidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylcyclopropanecarboxamide
CID 7265120
N-[[1-[[5-(4-acetylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787156
N-(3-methoxypropyl)-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 7497847
5-[[2-[[(2-methoxyacetyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 42787354
ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42787138
N-[[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylpropanamide
CID 42787068
N-[[1-[[5-(4-ethylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 42787091
4-methyl-N-propyl-N-[[1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42787126
N-[[1-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-2-methoxy-N-propylacetamide
CID 42787362
2-chloro-N-[[1-[[5-(4-methylpiperidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42666160

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide?
The IUPAC name of N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide (CID 3555972) is N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide.
What is the SMILES notation for N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide?
The canonical SMILES for N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide is CCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1)C(=O)CC(C)C.
What is the InChIKey of N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide?
The InChIKey is KCSUROBLKAOZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-4-19-40(34(41)25-28(2)3)26-31-16-11-20-39(31)27-32-17-18-33(43-32)36(42)38-23-21-37(22-24-38)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-18,20,28,35H,4,19,21-27H2,1-3H3.
What are the key properties of N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide?
N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide has a molecular weight of 580.77 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide is sourced from PubChem (CID 3555972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).