N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide

C21H34N4O2 — CID 71854692

IUPACN-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide
SMILESCC(C)CN1CCC(CNC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)C1
InChIInChI=1S/C21H34N4O2/c1-15(2)13-25-10-9-16(14-25)12-22-20(27)23-18-8-6-7-17(11-18)19(26)24-21(3,4)5/h6-8,11,15-16H,9-10,12-14H2,1-5H3,(H,24,26)(H2,22,23,27)
InChIKeyBFWRXLDPVPKTSI-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.31
Rot. Bonds6

About N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide

N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide (PubChem CID 71854692) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide
PubChem CID71854692
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide
SMILESCC(C)CN1CCC(CNC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)C1
InChIInChI=1S/C21H34N4O2/c1-15(2)13-25-10-9-16(14-25)12-22-20(27)23-18-8-6-7-17(11-18)19(26)24-21(3,4)5/h6-8,11,15-16H,9-10,12-14H2,1-5H3,(H,24,26)(H2,22,23,27)
InChIKeyBFWRXLDPVPKTSI-UHFFFAOYSA-N
XLogP3.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dihydroxy-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]benzamide
CID 95199115
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 95227489
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 91774516
N-tert-butyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111369242
N-tert-butyl-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]benzamide
CID 52663990
1-[(1-cyclopentylpyrrolidin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 23609402
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
CID 55819289
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 112837815
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-tert-butylbenzamide
CID 119712954

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide (CID 71854692) is N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide is CC(C)CN1CCC(CNC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)C1.
What is the InChIKey of N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide?
The InChIKey is BFWRXLDPVPKTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-15(2)13-25-10-9-16(14-25)12-22-20(27)23-18-8-6-7-17(11-18)19(26)24-21(3,4)5/h6-8,11,15-16H,9-10,12-14H2,1-5H3,(H,24,26)(H2,22,23,27).
What are the key properties of N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide?
N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide has a molecular weight of 374.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide is sourced from PubChem (CID 71854692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).