N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C27H37N3O3 — CID 24682816

IUPACN-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-16(2)23(30-26(33)27-12-18-9-19(13-27)11-20(10-18)14-27)25(32)28-15-17-3-7-22(8-4-17)29-24(31)21-5-6-21/h3-4,7-8,16,18-21,23H,5-6,9-15H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyFCLWPKCYHYKHHF-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.01
Rot. Bonds8

About N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 24682816) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID24682816
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-16(2)23(30-26(33)27-12-18-9-19(13-27)11-20(10-18)14-27)25(32)28-15-17-3-7-22(8-4-17)29-24(31)21-5-6-21/h3-4,7-8,16,18-21,23H,5-6,9-15H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyFCLWPKCYHYKHHF-UHFFFAOYSA-N
XLogP4.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[(2R)-3-methyl-1-[4-(methylsulfamoyl)anilino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 26313790
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[4-[(1-hydroxypropan-2-ylcarbamoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 43063537
N-[4-[[[(2S)-1-hydroxypropan-2-yl]carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30886257
N-[4-[[[(2S)-2-aminobutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 79023059

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 24682816) is N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is FCLWPKCYHYKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-16(2)23(30-26(33)27-12-18-9-19(13-27)11-20(10-18)14-27)25(32)28-15-17-3-7-22(8-4-17)29-24(31)21-5-6-21/h3-4,7-8,16,18-21,23H,5-6,9-15H2,1-2H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 24682816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).