4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride

C26H27ClN4O4 — CID 169427912

IUPAC4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H26N4O4.ClH/c1-26(2,3)19-10-7-15(8-11-19)23(31)29-20-12-9-18(25(33)34)14-21(20)30-24(32)17-6-4-5-16(13-17)22(27)28;/h4-14H,1-3H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34);1H
InChIKeyQLDWOWXOROSXER-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.89
Rot. Bonds6

About 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride

4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride (PubChem CID 169427912) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride
PubChem CID169427912
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H26N4O4.ClH/c1-26(2,3)19-10-7-15(8-11-19)23(31)29-20-12-9-18(25(33)34)14-21(20)30-24(32)17-6-4-5-16(13-17)22(27)28;/h4-14H,1-3H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34);1H
InChIKeyQLDWOWXOROSXER-UHFFFAOYSA-N
XLogP4.89
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate
CID 54437202
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
CID 10697536
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-hydroxy-4-methylbenzamide
CID 21352752
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
3-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760605
3,4-diacetamidobenzoic acid
CID 2735923
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
3-[(4-fluoro-2-methylphenyl)carbamoyl]benzoic acid
CID 43452888
3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
CID 118714641
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride (CID 169427912) is 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride?
The InChIKey is QLDWOWXOROSXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.ClH/c1-26(2,3)19-10-7-15(8-11-19)23(31)29-20-12-9-18(25(33)34)14-21(20)30-24(32)17-6-4-5-16(13-17)22(27)28;/h4-14H,1-3H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34);1H.
What are the key properties of 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride?
4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride has a molecular weight of 494.98 g/mol, XLogP of 4.89, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 169427912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).