[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid

C21H24N4O4 — CID 135334332

IUPAC[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)O)c2)cc1
InChIInChI=1S/C21H24N4O4/c22-17-12-16(17)13-1-4-15(5-2-13)23-20(26)14-3-6-19(18(11-14)24-21(27)28)25-7-9-29-10-8-25/h1-6,11,16-17,24H,7-10,12,22H2,(H,23,26)(H,27,28)/t16-,17+/m0/s1
InChIKeyMRDWMBLHVQMUEA-DLBZAZTESA-N
MW396.45 g/mol
LogP2.68
Rot. Bonds5

About [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid

[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid (PubChem CID 135334332) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid
PubChem CID135334332
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)O)c2)cc1
InChIInChI=1S/C21H24N4O4/c22-17-12-16(17)13-1-4-15(5-2-13)23-20(26)14-3-6-19(18(11-14)24-21(27)28)25-7-9-29-10-8-25/h1-6,11,16-17,24H,7-10,12,22H2,(H,23,26)(H,27,28)/t16-,17+/m0/s1
InChIKeyMRDWMBLHVQMUEA-DLBZAZTESA-N
XLogP2.68
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 123542360
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
CID 129012193
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
4-fluoro-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092686
3-[(4-ethynylbenzoyl)amino]-4-morpholin-4-ylbenzamide
CID 652860
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563
ethyl 4-morpholin-4-yl-3-[(3-propan-2-yloxybenzoyl)amino]benzoate
CID 16740402
3-amino-4-methyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 28723668
N-(5-methoxy-2-morpholin-4-ylphenyl)-3,4-dimethylbenzamide
CID 17027218
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid?
The IUPAC name of [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid (CID 135334332) is [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid.
What is the SMILES notation for [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid?
The canonical SMILES for [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid is N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)O)c2)cc1.
What is the InChIKey of [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid?
The InChIKey is MRDWMBLHVQMUEA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24N4O4/c22-17-12-16(17)13-1-4-15(5-2-13)23-20(26)14-3-6-19(18(11-14)24-21(27)28)25-7-9-29-10-8-25/h1-6,11,16-17,24H,7-10,12,22H2,(H,23,26)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid?
[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid has a molecular weight of 396.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid is sourced from PubChem (CID 135334332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).