bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride

C50H62Cl2N10O5 — CID 131724024

IUPACbis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1
InChIInChI=1S/2C25H29N5O2.2ClH.H2O/c2*31-25(32-19-21-12-16-30(17-13-21)22-10-14-26-15-11-22)29-28-24-9-5-4-8-23(24)27-18-20-6-2-1-3-7-20;;;/h2*1-11,14-15,21,27-28H,12-13,16-19H2,(H,29,31);2*1H;1H2
InChIKeyWYFIWTKSEWMZCR-UHFFFAOYSA-N
MW954.02 g/mol
LogP9.35
Rot. Bonds16

About bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride

bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride (PubChem CID 131724024) has the molecular formula C50H62Cl2N10O5 and a molecular weight of 954.02 g/mol. Its IUPAC name is bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride
PubChem CID131724024
Molecular FormulaC50H62Cl2N10O5
Molecular Weight954.02 g/mol
Exact Mass952.43
IUPAC Namebis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1
InChIInChI=1S/2C25H29N5O2.2ClH.H2O/c2*31-25(32-19-21-12-16-30(17-13-21)22-10-14-26-15-11-22)29-28-24-9-5-4-8-23(24)27-18-20-6-2-1-3-7-20;;;/h2*1-11,14-15,21,27-28H,12-13,16-19H2,(H,29,31);2*1H;1H2
InChIKeyWYFIWTKSEWMZCR-UHFFFAOYSA-N
XLogP9.35
TPSA188.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.02
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(3-fluoro-4-methylbenzoyl)amino]phenyl]carbamate
CID 21352710
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CID 86263594
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-[(4-chlorobenzoyl)amino]-5-hydroxyphenyl]carbamate
CID 21352718
N-phenyl-2-(1-pyridin-4-ylpiperidin-4-yl)acetamide
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N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
CID 22721805
methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
CID 18918539
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
CID 70032457
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845

Frequently Asked Questions

What is the IUPAC name of bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride?
The IUPAC name of bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride (CID 131724024) is bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride.
What is the SMILES notation for bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride?
The canonical SMILES for bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride is Cl.Cl.O.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1.O=C(NNc1ccccc1NCc1ccccc1)OCC1CCN(c2ccncc2)CC1.
What is the InChIKey of bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride?
The InChIKey is WYFIWTKSEWMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N5O2.2ClH.H2O/c2*31-25(32-19-21-12-16-30(17-13-21)22-10-14-26-15-11-22)29-28-24-9-5-4-8-23(24)27-18-20-6-2-1-3-7-20;;;/h2*1-11,14-15,21,27-28H,12-13,16-19H2,(H,29,31);2*1H;1H2.
What are the key properties of bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride?
bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride has a molecular weight of 954.02 g/mol, XLogP of 9.35, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-(benzylamino)anilino]carbamate);hydrate;dihydrochloride is sourced from PubChem (CID 131724024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).