N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide

C31H31N3O3 — CID 134369633

IUPACN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2Oc2ccccc2)CC2CC2)c1
InChIInChI=1S/C31H31N3O3/c1-36-27-10-5-7-24(18-27)31(35)34(19-22-12-13-22)20-25-17-23(28-21-33-16-6-11-30(33)32-28)14-15-29(25)37-26-8-3-2-4-9-26/h2-5,7-10,14-15,17-18,21-22H,6,11-13,16,19-20H2,1H3
InChIKeyDLEMTLMEYWDRHZ-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.35
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide

N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide (PubChem CID 134369633) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide
PubChem CID134369633
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2Oc2ccccc2)CC2CC2)c1
InChIInChI=1S/C31H31N3O3/c1-36-27-10-5-7-24(18-27)31(35)34(19-22-12-13-22)20-25-17-23(28-21-33-16-6-11-30(33)32-28)14-15-29(25)37-26-8-3-2-4-9-26/h2-5,7-10,14-15,17-18,21-22H,6,11-13,16,19-20H2,1H3
InChIKeyDLEMTLMEYWDRHZ-UHFFFAOYSA-N
XLogP6.35
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide (CID 134369633) is N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2Oc2ccccc2)CC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide?
The InChIKey is DLEMTLMEYWDRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-36-27-10-5-7-24(18-27)31(35)34(19-22-12-13-22)20-25-17-23(28-21-33-16-6-11-30(33)32-28)14-15-29(25)37-26-8-3-2-4-9-26/h2-5,7-10,14-15,17-18,21-22H,6,11-13,16,19-20H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide?
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide has a molecular weight of 493.61 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-phenoxyphenyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 134369633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).