4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride

C19H27Cl2N5O2 — CID 120565299

IUPAC4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
SMILESCC(N)CCC(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl
InChIInChI=1S/C19H25N5O2.2ClH/c1-14(20)5-6-18(25)22-13-16-3-2-4-17(11-16)24-19(26)23-12-15-7-9-21-10-8-15;;/h2-4,7-11,14H,5-6,12-13,20H2,1H3,(H,22,25)(H2,23,24,26);2*1H
InChIKeyQTAQFCMVYIYCPQ-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.99
Rot. Bonds8

About 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride

4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride (PubChem CID 120565299) has the molecular formula C19H27Cl2N5O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
PubChem CID120565299
Molecular FormulaC19H27Cl2N5O2
Molecular Weight428.36 g/mol
Exact Mass427.15
IUPAC Name4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
SMILESCC(N)CCC(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl
InChIInChI=1S/C19H25N5O2.2ClH/c1-14(20)5-6-18(25)22-13-16-3-2-4-17(11-16)24-19(26)23-12-15-7-9-21-10-8-15;;/h2-4,7-11,14H,5-6,12-13,20H2,1H3,(H,22,25)(H2,23,24,26);2*1H
InChIKeyQTAQFCMVYIYCPQ-UHFFFAOYSA-N
XLogP2.99
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-aminopentanoylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120564934
3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
CID 120503652
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
CID 166214452
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788
1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
CID 167776675
N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
5-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 82683717
4-amino-N-[(4-methylphenyl)methyl]pentanamide;hydrochloride
CID 120558836
7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride
CID 119719678

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride (CID 120565299) is 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride is CC(N)CCC(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl.
What is the InChIKey of 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride?
The InChIKey is QTAQFCMVYIYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.2ClH/c1-14(20)5-6-18(25)22-13-16-3-2-4-17(11-16)24-19(26)23-12-15-7-9-21-10-8-15;;/h2-4,7-11,14H,5-6,12-13,20H2,1H3,(H,22,25)(H2,23,24,26);2*1H.
What are the key properties of 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride?
4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride is sourced from PubChem (CID 120565299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).