N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

C23H30N4O2 — CID 33237022

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O2/c1-16(2)25-23(29)24-15-18-6-8-19(9-7-18)22(28)26-20-10-11-21(17(3)14-20)27-12-4-5-13-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,28)(H2,24,25,29)
InChIKeyANCLXMXLEGUDNX-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.06
Rot. Bonds6

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (PubChem CID 33237022) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
PubChem CID33237022
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O2/c1-16(2)25-23(29)24-15-18-6-8-19(9-7-18)22(28)26-20-10-11-21(17(3)14-20)27-12-4-5-13-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,28)(H2,24,25,29)
InChIKeyANCLXMXLEGUDNX-UHFFFAOYSA-N
XLogP4.06
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
N-(3,5-dichlorophenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9206376
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[4-[(2S)-butan-2-yl]phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9270671
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
N-(2-hydroxy-4-methylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 17395323
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38118120
1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
CID 9274115
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (CID 33237022) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is Cc1cc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)ccc1N1CCCC1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The InChIKey is ANCLXMXLEGUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16(2)25-23(29)24-15-18-6-8-19(9-7-18)22(28)26-20-10-11-21(17(3)14-20)27-12-4-5-13-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,28)(H2,24,25,29).
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 33237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).