2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide

C22H33N3O2 — CID 98365189

IUPAC2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(26)24-17-8-6-15(7-9-17)13-23-20(27)25-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,14,16,18H,10-13H2,1-5H3,(H,24,26)(H2,23,25,27)/t16-,18+,22-/m0/s1
InChIKeyPQEFVWPSUOALNZ-CECAUBDESA-N
MW371.53 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide (PubChem CID 98365189) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
PubChem CID98365189
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(26)24-17-8-6-15(7-9-17)13-23-20(27)25-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,14,16,18H,10-13H2,1-5H3,(H,24,26)(H2,23,25,27)/t16-,18+,22-/m0/s1
InChIKeyPQEFVWPSUOALNZ-CECAUBDESA-N
XLogP4.30
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[4-[[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
CID 52539263
1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98285519
1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98311818
[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenyl]urea
CID 63022469
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
CID 65347721
(2S)-2-hydroxy-3-methyl-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 72947063
(2R)-2-methoxy-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 124865100
2-(3-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 62499999
N-methyl-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzamide
CID 78849595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide (CID 98365189) is 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(CNC(=O)N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide?
The InChIKey is PQEFVWPSUOALNZ-CECAUBDESA-N. The full InChI is InChI=1S/C22H33N3O2/c1-14(2)19(26)24-17-8-6-15(7-9-17)13-23-20(27)25-18-12-16-10-11-22(18,5)21(16,3)4/h6-9,14,16,18H,10-13H2,1-5H3,(H,24,26)(H2,23,25,27)/t16-,18+,22-/m0/s1.
What are the key properties of 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide has a molecular weight of 371.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide is sourced from PubChem (CID 98365189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).