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

C28H33N3O3 — CID 134369637

IUPACN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)CC2CC2)c1
InChIInChI=1S/C28H33N3O3/c1-19(2)34-26-12-11-21(25-18-30-13-5-8-27(30)29-25)14-23(26)17-31(16-20-9-10-20)28(32)22-6-4-7-24(15-22)33-3/h4,6-7,11-12,14-15,18-20H,5,8-10,13,16-17H2,1-3H3
InChIKeySTTMASRUYCPJKT-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.34
Rot. Bonds9

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

N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide (PubChem CID 134369637) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide
PubChem CID134369637
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)CC2CC2)c1
InChIInChI=1S/C28H33N3O3/c1-19(2)34-26-12-11-21(25-18-30-13-5-8-27(30)29-25)14-23(26)17-31(16-20-9-10-20)28(32)22-6-4-7-24(15-22)33-3/h4,6-7,11-12,14-15,18-20H,5,8-10,13,16-17H2,1-3H3
InChIKeySTTMASRUYCPJKT-UHFFFAOYSA-N
XLogP5.34
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.34
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-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide (CID 134369637) is N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]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-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)CC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide?
The InChIKey is STTMASRUYCPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(2)34-26-12-11-21(25-18-30-13-5-8-27(30)29-25)14-23(26)17-31(16-20-9-10-20)28(32)22-6-4-7-24(15-22)33-3/h4,6-7,11-12,14-15,18-20H,5,8-10,13,16-17H2,1-3H3.
What are the key properties of N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide?
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide has a molecular weight of 459.59 g/mol, XLogP of 5.34, 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-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 134369637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).