N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide

C24H31N3O4 — CID 1059204

IUPACN-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)c2c(OC)cccc2OC)ccc1N1CCCC1
InChIInChI=1S/C24H31N3O4/c1-5-16(2)25-23(28)18-15-17(11-12-19(18)27-13-6-7-14-27)26-24(29)22-20(30-3)9-8-10-21(22)31-4/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,25,28)(H,26,29)/t16-/m1/s1
InChIKeyDEVIFBGDZMSEJG-MRXNPFEDSA-N
MW425.53 g/mol
LogP4.08
Rot. Bonds8

About N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide

N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide (PubChem CID 1059204) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
PubChem CID1059204
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)c2c(OC)cccc2OC)ccc1N1CCCC1
InChIInChI=1S/C24H31N3O4/c1-5-16(2)25-23(28)18-15-17(11-12-19(18)27-13-6-7-14-27)26-24(29)22-20(30-3)9-8-10-21(22)31-4/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,25,28)(H,26,29)/t16-/m1/s1
InChIKeyDEVIFBGDZMSEJG-MRXNPFEDSA-N
XLogP4.08
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide
CID 5134441
N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 4992551
N-butan-2-yl-5-[(2,4-dimethoxybenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 4574277
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 5111456
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138
N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4042669
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide (CID 1059204) is N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide is CC[C@@H](C)NC(=O)c1cc(NC(=O)c2c(OC)cccc2OC)ccc1N1CCCC1.
What is the InChIKey of N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is DEVIFBGDZMSEJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-16(2)25-23(28)18-15-17(11-12-19(18)27-13-6-7-14-27)26-24(29)22-20(30-3)9-8-10-21(22)31-4/h8-12,15-16H,5-7,13-14H2,1-4H3,(H,25,28)(H,26,29)/t16-/m1/s1.
What are the key properties of N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 425.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 1059204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).