N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid

C20H27BN4O2 — CID 58056342

IUPACN-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
SMILESCB(O)NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2N)CC1
InChIInChI=1S/C20H27BN4O2/c1-21(27)23-14-15-9-11-25(12-10-15)19-13-16(7-8-18(19)22)20(26)24-17-5-3-2-4-6-17/h2-8,13,15,23,27H,9-12,14,22H2,1H3,(H,24,26)
InChIKeyUBWKWAPSVSMFJL-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.44
Rot. Bonds6

About N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid

N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid (PubChem CID 58056342) has the molecular formula C20H27BN4O2 and a molecular weight of 366.27 g/mol. Its IUPAC name is N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
PubChem CID58056342
Molecular FormulaC20H27BN4O2
Molecular Weight366.27 g/mol
Exact Mass366.22
IUPAC NameN-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
SMILESCB(O)NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2N)CC1
InChIInChI=1S/C20H27BN4O2/c1-21(27)23-14-15-9-11-25(12-10-15)19-13-16(7-8-18(19)22)20(26)24-17-5-3-2-4-6-17/h2-8,13,15,23,27H,9-12,14,22H2,1H3,(H,24,26)
InChIKeyUBWKWAPSVSMFJL-UHFFFAOYSA-N
XLogP2.44
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide;hydrochloride
CID 119712027
8-(4-methylpiperazin-1-yl)-N-phenylnaphthalene-2-carboxamide
CID 54247739
6-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 57390877
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
N-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119647060
[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
CID 68783755
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid
CID 82796667

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The IUPAC name of N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid (CID 58056342) is N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid.
What is the SMILES notation for N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The canonical SMILES for N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid is CB(O)NCC1CCN(c2cc(C(=O)Nc3ccccc3)ccc2N)CC1.
What is the InChIKey of N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The InChIKey is UBWKWAPSVSMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O2/c1-21(27)23-14-15-9-11-25(12-10-15)19-13-16(7-8-18(19)22)20(26)24-17-5-3-2-4-6-17/h2-8,13,15,23,27H,9-12,14,22H2,1H3,(H,24,26).
What are the key properties of N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid has a molecular weight of 366.27 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-amino-5-(phenylcarbamoyl)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid is sourced from PubChem (CID 58056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).