N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine

C23H34N4O2 — CID 142931385

IUPACN-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(N)c2)cc1.CNC
InChIInChI=1S/C21H27N3O2.C2H7N/c1-2-3-14-26-18-9-6-16(7-10-18)21(25)23-17-8-11-20(19(22)15-17)24-12-4-5-13-24;1-3-2/h6-11,15H,2-5,12-14,22H2,1H3,(H,23,25);3H,1-2H3
InChIKeyBYXKTUCNUAZZQA-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.14
Rot. Bonds7

About N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine

N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine (PubChem CID 142931385) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine.

Molecular Properties

Compound NameN-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
PubChem CID142931385
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(N)c2)cc1.CNC
InChIInChI=1S/C21H27N3O2.C2H7N/c1-2-3-14-26-18-9-6-16(7-10-18)21(25)23-17-8-11-20(19(22)15-17)24-12-4-5-13-24;1-3-2/h6-11,15H,2-5,12-14,22H2,1H3,(H,23,25);3H,1-2H3
InChIKeyBYXKTUCNUAZZQA-UHFFFAOYSA-N
XLogP4.14
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
CID 3612260
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
5-[(4-butoxybenzoyl)amino]-N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4039742
N-[3-amino-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-ethoxybenzamide
CID 100803350
4-butoxy-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687807
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
N-(3-amino-4-morpholin-4-ylphenyl)-3-propoxybenzamide
CID 28688985
N-(3-amino-4-methoxyphenyl)-4-hexadecoxybenzamide
CID 70436318
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988
N-(3-amino-4-pyrrolidin-1-ylphenyl)butanamide
CID 91676069

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine?
The IUPAC name of N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine (CID 142931385) is N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine.
What is the SMILES notation for N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine?
The canonical SMILES for N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine is CCCCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(N)c2)cc1.CNC.
What is the InChIKey of N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine?
The InChIKey is BYXKTUCNUAZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C2H7N/c1-2-3-14-26-18-9-6-16(7-10-18)21(25)23-17-8-11-20(19(22)15-17)24-12-4-5-13-24;1-3-2/h6-11,15H,2-5,12-14,22H2,1H3,(H,23,25);3H,1-2H3.
What are the key properties of N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine?
N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine has a molecular weight of 398.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine is sourced from PubChem (CID 142931385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).