N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

C29H33N3O2 — CID 3283390

IUPACN-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C29H33N3O2/c1-4-17-31(20-27-10-7-18-30(27)19-25-9-6-5-8-23(25)3)28(33)21-32(26-15-16-26)29(34)24-13-11-22(2)12-14-24/h4-14,18,26H,1,15-17,19-21H2,2-3H3
InChIKeyRKXXHWHHZAJOHM-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.97
Rot. Bonds10

About N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (PubChem CID 3283390) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
PubChem CID3283390
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C29H33N3O2/c1-4-17-31(20-27-10-7-18-30(27)19-25-9-6-5-8-23(25)3)28(33)21-32(26-15-16-26)29(34)24-13-11-22(2)12-14-24/h4-14,18,26H,1,15-17,19-21H2,2-3H3
InChIKeyRKXXHWHHZAJOHM-UHFFFAOYSA-N
XLogP4.97
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4209279
2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4202120
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 3440075
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (CID 3283390) is N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The InChIKey is RKXXHWHHZAJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-4-17-31(20-27-10-7-18-30(27)19-25-9-6-5-8-23(25)3)28(33)21-32(26-15-16-26)29(34)24-13-11-22(2)12-14-24/h4-14,18,26H,1,15-17,19-21H2,2-3H3.
What are the key properties of N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide has a molecular weight of 455.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3283390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).