2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide

C29H30ClN5O5 — CID 67098779

IUPAC2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.[H]/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C13H15ClN2O2/c17-15(18)11-5-4-6-12(9-11)16(22)19(10-14(20)21)13-7-2-1-3-8-13;14-11-3-1-9(2-4-11)12(17)10-5-7-16(8-6-10)13(15)18/h1-9H,10H2,(H3,17,18)(H,20,21);1-4,10H,5-8H2,(H2,15,18)
InChIKeyOPSQFHZOFVXZAV-UHFFFAOYSA-N
MW564.04 g/mol
LogP4.02
Rot. Bonds7

About 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide

2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide (PubChem CID 67098779) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide
PubChem CID67098779
Molecular FormulaC29H30ClN5O5
Molecular Weight564.04 g/mol
Exact Mass563.19
IUPAC Name2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.[H]/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C13H15ClN2O2/c17-15(18)11-5-4-6-12(9-11)16(22)19(10-14(20)21)13-7-2-1-3-8-13;14-11-3-1-9(2-4-11)12(17)10-5-7-16(8-6-10)13(15)18/h1-9H,10H2,(H3,17,18)(H,20,21);1-4,10H,5-8H2,(H2,15,18)
InChIKeyOPSQFHZOFVXZAV-UHFFFAOYSA-N
XLogP4.02
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.04
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-carbamimidoyl-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-phenylbenzamide
CID 22716905
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide
CID 22716883
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 41308736
2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid
CID 67097918
1-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide
CID 59749324
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
(E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide
CID 22357074
2-(N-(3-methoxybenzoyl)anilino)acetic acid
CID 28765030
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide?
The IUPAC name of 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide (CID 67098779) is 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide.
What is the SMILES notation for 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide?
The canonical SMILES for 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide is NC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.[H]/N=C(\N)c1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide?
The InChIKey is OPSQFHZOFVXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3.C13H15ClN2O2/c17-15(18)11-5-4-6-12(9-11)16(22)19(10-14(20)21)13-7-2-1-3-8-13;14-11-3-1-9(2-4-11)12(17)10-5-7-16(8-6-10)13(15)18/h1-9H,10H2,(H3,17,18)(H,20,21);1-4,10H,5-8H2,(H2,15,18).
What are the key properties of 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide?
2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide has a molecular weight of 564.04 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-carbamimidoylbenzoyl)anilino)acetic acid;4-(4-chlorobenzoyl)piperidine-1-carboxamide is sourced from PubChem (CID 67098779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).