N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide

C22H27N3O3 — CID 3885748

IUPACN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H27N3O3/c1-4-12-24(22(27)17-7-5-9-20(14-17)28-3)16-21(26)25(18-10-11-18)15-19-8-6-13-23(19)2/h4-9,13-14,18H,1,10-12,15-16H2,2-3H3
InChIKeyCXRXSPQZDPHROM-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.85
Rot. Bonds9

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide (PubChem CID 3885748) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
PubChem CID3885748
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H27N3O3/c1-4-12-24(22(27)17-7-5-9-20(14-17)28-3)16-21(26)25(18-10-11-18)15-19-8-6-13-23(19)2/h4-9,13-14,18H,1,10-12,15-16H2,2-3H3
InChIKeyCXRXSPQZDPHROM-UHFFFAOYSA-N
XLogP2.85
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide
CID 4006693
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 42770764
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 1199064
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 4569651
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide
CID 4260405
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylhexanamide
CID 42770766
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4043231
N-cyclopropyl-2-[(4-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4575090
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 4044022
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4212133
3-methoxy-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4270799

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide (CID 3885748) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide?
The InChIKey is CXRXSPQZDPHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-12-24(22(27)17-7-5-9-20(14-17)28-3)16-21(26)25(18-10-11-18)15-19-8-6-13-23(19)2/h4-9,13-14,18H,1,10-12,15-16H2,2-3H3.
What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide?
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 3885748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).